1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide

C25H22N4O4 — CID 112772186

IUPAC1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C25H22N4O4/c1-17-22(12-7-13-23(17)29(31)32)26-25(30)21-16-28(15-18-8-4-3-5-9-18)27-24(21)19-10-6-11-20(14-19)33-2/h3-14,16H,15H2,1-2H3,(H,26,30)
InChIKeyNPPSUTGVZJFWMH-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.08
Rot. Bonds7

About 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide

1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 112772186) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID112772186
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C25H22N4O4/c1-17-22(12-7-13-23(17)29(31)32)26-25(30)21-16-28(15-18-8-4-3-5-9-18)27-24(21)19-10-6-11-20(14-19)33-2/h3-14,16H,15H2,1-2H3,(H,26,30)
InChIKeyNPPSUTGVZJFWMH-UHFFFAOYSA-N
XLogP5.08
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-benzyl-N-(2-methoxy-5-methylphenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 112772180
1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide
CID 55619315
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
1-benzyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 46612038
1-benzyl-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 27514913
1-benzyl-3-(3-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 55382205
1-benzyl-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)pyrazole-4-carboxamide
CID 43025551
1-benzyl-N-[(2R)-2-(ethylamino)propyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 120653115
methyl 4-[2-[[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 55512860
2-bromo-5-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 18190907
methyl 3-[[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]-methylamino]propanoate
CID 55837549
1-benzyl-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18268437

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide (CID 112772186) is 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide is COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is NPPSUTGVZJFWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-17-22(12-7-13-23(17)29(31)32)26-25(30)21-16-28(15-18-8-4-3-5-9-18)27-24(21)19-10-6-11-20(14-19)33-2/h3-14,16H,15H2,1-2H3,(H,26,30).
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112772186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).