1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide

C17H14N4O3 — CID 712435

IUPAC1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H14N4O3/c1-20-16(15(11-18-20)21(23)24)17(22)19-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)
InChIKeyPKTHZCYRISYSSG-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.25
Rot. Bonds4

About 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide

1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide (PubChem CID 712435) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide
PubChem CID712435
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H14N4O3/c1-20-16(15(11-18-20)21(23)24)17(22)19-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)
InChIKeyPKTHZCYRISYSSG-UHFFFAOYSA-N
XLogP3.25
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.25
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

1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-1,2,3,4-tetrahydroquinoline
CID 544950
N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 832949
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 2235553
N-{4-[N-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)ethanehydrazonoyl]phenyl}cyclopentanecarboxamide
CID 5433119
1,5-dimethyl-N-(4-methylbenzyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 841163

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide (CID 712435) is 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide?
The InChIKey is PKTHZCYRISYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-20-16(15(11-18-20)21(23)24)17(22)19-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22).
What are the key properties of 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide?
1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 712435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).