3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

C32H28N4O3 — CID 3946638

IUPAC3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(Cc3ccccc3)c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C32H28N4O3/c1-22-13-14-26(19-23(22)2)30-21-31(35(34-30)27-15-17-28(18-16-27)36(38)39)32(37)33-29(25-11-7-4-8-12-25)20-24-9-5-3-6-10-24/h3-19,21,29H,20H2,1-2H3,(H,33,37)
InChIKeyPAKVSFCLFQDWHA-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.78
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3946638) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3946638
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(Cc3ccccc3)c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C32H28N4O3/c1-22-13-14-26(19-23(22)2)30-21-31(35(34-30)27-15-17-28(18-16-27)36(38)39)32(37)33-29(25-11-7-4-8-12-25)20-24-9-5-3-6-10-24/h3-19,21,29H,20H2,1-2H3,(H,33,37)
InChIKeyPAKVSFCLFQDWHA-UHFFFAOYSA-N
XLogP6.78
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758408
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3958363
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
N-(1,2-diphenylethyl)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4273385
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 98425704
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872
3-(2,4-dimethoxyphenyl)-N-(1,2-diphenylethyl)-1-phenylpyrazole-5-carboxamide
CID 4693927

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3946638) is 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NC(Cc3ccccc3)c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is PAKVSFCLFQDWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-22-13-14-26(19-23(22)2)30-21-31(35(34-30)27-15-17-28(18-16-27)36(38)39)32(37)33-29(25-11-7-4-8-12-25)20-24-9-5-3-6-10-24/h3-19,21,29H,20H2,1-2H3,(H,33,37).
What are the key properties of 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3946638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).