Standard Compound Records

Database Entry: cq_10498

2D-Structure

3D-Structure

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Basic Information

Name:1,5-Dimethyl-2-phenyl-4-aminopyrazoline
Synonyms:1,5-Dimethyl-2-phenyl-4-aminopyrazoline;3-Pyrazolin-5-one, 4-amino-2,3-dimethyl-1-phenyl-;3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-;4-AAP;4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one;4-Aminoantipyrene;4-Aminoantipyrine;4-Aminophenazone;4-Amminoantipirina [Italian];5-25-14-00096 (Beilstein Handbook Reference);83-07-8;AI3-14639;AMPYRONE;Aminoantipyrin;Aminoantipyrine;Aminoazophenazone;Aminoazophene;Antipyrine, 4-amino-;BRN 0181635;CCRIS 2906;EINECS 201-452-3;Metapirazone;NSC 60242;Solnapyrin-A;Solvapyrin-A;4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one
Molecular Weight:203.24042
Formula:C11H13N3O
CAS:83-07-8
Isomeric SMILES:CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N
Canonical SMILES:CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N
InChI:InChI=1/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
Experimental Water Solubility:7.28E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.07 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:149712
PubChem CID:2151
ChemIDplus:000083078
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_aminoantipyrine|

NMR related

MMCD Experimental_NMR: expnmr_00143 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H3218N_AN_A7.07N_AN_AN_A
2H4319N_AN_A7.51N_AN_AN_A
3H5320N_AN_A7.51N_AN_AN_A
4H6421N_AN_A7.35N_AN_AN_A
5H7422N_AN_A7.35N_AN_AN_A
6H11628N_AN_A1.71N_AN_AN_A
7H12628N_AN_A1.71N_AN_AN_A
8H13628N_AN_A1.71N_AN_AN_A
9H8527N_AN_A3.11N_AN_AN_A
10H9527N_AN_A3.11N_AN_AN_A
11H10527N_AN_A3.11N_AN_AN_A
12H1115N_AN_A4.79N_AN_AN_A
13H2115N_AN_A4.79N_AN_AN_A
14C318113,19,2033119.0N_AN_AN_A
15C319124,18,2144129.5N_AN_AN_A
16C320125,18,2254129.5N_AN_AN_A
17C321136,19,2466113.0N_AN_AN_A
18C322137,20,2476113.0N_AN_AN_A
19C4241521,22,1699136.0N_AN_AN_A
20C4251626,23,151010116.5N_AN_AN_A
21C4261725,28,1788131.5N_AN_AN_A
22C4231425,16,141111160.5N_AN_AN_A
23C1281911,12,13,261112.5N_AN_AN_A
24C127188,9,10,172239.3N_AN_AN_A
25N16924,23,171414N_AN_AN_AN_A
26N171026,27,161313N_AN_AN_AN_A
27N1581,2,251212N_AN_AN_AN_A
28O147231515N_AN_AN_AN_A

Mass Spectra related

C12N14 Mass data:203.105862055
C13N14 Mass data:214.142765271
C12N15 Mass data:206.096966735
C13N15 Mass data:217.13386995

Miscellanea

Order_Status:DONE
Organism:
Location:
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Similar Structure:
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