1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine

C39H37N5O3 — CID 162040823

IUPAC1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine
SMILESCOC(=O)c1ccccc1.N#CCC(=O)c1ccccc1.NCc1ccccc1.Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C15H13N3.C9H7NO.C8H8O2.C7H9N/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13;10-7-6-9(11)8-4-2-1-3-5-8;1-10-8(9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h1-11H,16H2;1-5H,6H2;2-6H,1H3;1-5H,6,8H2
InChIKeyYXGHIOCCXXFNMZ-UHFFFAOYSA-N
MW623.76 g/mol
LogP7.52
Rot. Bonds6

About 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine

1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine (PubChem CID 162040823) has the molecular formula C39H37N5O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine.

Molecular Properties

Compound Name1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine
PubChem CID162040823
Molecular FormulaC39H37N5O3
Molecular Weight623.76 g/mol
Exact Mass623.29
IUPAC Name1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine
SMILESCOC(=O)c1ccccc1.N#CCC(=O)c1ccccc1.NCc1ccccc1.Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C15H13N3.C9H7NO.C8H8O2.C7H9N/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13;10-7-6-9(11)8-4-2-1-3-5-8;1-10-8(9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h1-11H,16H2;1-5H,6H2;2-6H,1H3;1-5H,6,8H2
InChIKeyYXGHIOCCXXFNMZ-UHFFFAOYSA-N
XLogP7.52
TPSA137.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

azane;1,3-diphenylpyrazol-5-amine;3-[(1,3-diphenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1,3-diphenylpyrazol-5-yl)amino]pyridine-4-carboxylate;3-oxo-3-phenylpropanenitrile;toluene
CID 159651958
benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine
CID 174704828
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
sodium;ethylhydrazine;1-ethyl-3-phenylpyrazol-5-amine;3-[(1-ethyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-ethyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylate;3-oxo-3-phenylpropanenitrile;hydroxide
CID 160808745
3-(4-ethoxyphenyl)-1-phenylpyrazol-5-amine
CID 43336761
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
3-(4-iodophenyl)-1-phenylpyrazol-5-amine
CID 43336728
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine?
The IUPAC name of 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine (CID 162040823) is 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine.
What is the SMILES notation for 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine?
The canonical SMILES for 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine is COC(=O)c1ccccc1.N#CCC(=O)c1ccccc1.NCc1ccccc1.Nc1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine?
The InChIKey is YXGHIOCCXXFNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3.C9H7NO.C8H8O2.C7H9N/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13;10-7-6-9(11)8-4-2-1-3-5-8;1-10-8(9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h1-11H,16H2;1-5H,6H2;2-6H,1H3;1-5H,6,8H2.
What are the key properties of 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine?
1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine has a molecular weight of 623.76 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpyrazol-5-amine;methyl benzoate;3-oxo-3-phenylpropanenitrile;phenylmethanamine is sourced from PubChem (CID 162040823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).