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

C25H22N4O3 — CID 3541838

IUPAC3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H22N4O3/c1-16-7-11-20(12-8-16)26-25(30)24-15-23(19-10-9-17(2)18(3)13-19)27-28(24)21-5-4-6-22(14-21)29(31)32/h4-15H,1-3H3,(H,26,30)
InChIKeyGSZPWPFWDXCLOT-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.63
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3541838) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3541838
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H22N4O3/c1-16-7-11-20(12-8-16)26-25(30)24-15-23(19-10-9-17(2)18(3)13-19)27-28(24)21-5-4-6-22(14-21)29(31)32/h4-15H,1-3H3,(H,26,30)
InChIKeyGSZPWPFWDXCLOT-UHFFFAOYSA-N
XLogP5.63
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.63
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

N,3-bis(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4264270
3-(2-chlorophenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3977043
3-(3,4-dimethylphenyl)-N-ethoxy-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3893461
N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3993041
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
3-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 4015371
3-(2-fluorophenyl)-N-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4222475
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(2-fluorophenyl)-1-(3-methylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3271382
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758408
3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 3541838) is 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is GSZPWPFWDXCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-7-11-20(12-8-16)26-25(30)24-15-23(19-10-9-17(2)18(3)13-19)27-28(24)21-5-4-6-22(14-21)29(31)32/h4-15H,1-3H3,(H,26,30).
What are the key properties of 3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 5.63, 5 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-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3541838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).