N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide

C16H12N4O3 — CID 18870917

IUPACN-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H12N4O3/c21-16(17-12-6-8-13(9-7-12)20(22)23)15-10-14(18-19-15)11-4-2-1-3-5-11/h1-10H,(H,17,21)(H,18,19)
InChIKeyQERYOTJCKVFNQY-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.24
Rot. Bonds4

About N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide

N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 18870917) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID18870917
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC NameN-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H12N4O3/c21-16(17-12-6-8-13(9-7-12)20(22)23)15-10-14(18-19-15)11-4-2-1-3-5-11/h1-10H,(H,17,21)(H,18,19)
InChIKeyQERYOTJCKVFNQY-UHFFFAOYSA-N
XLogP3.24
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide (CID 18870917) is N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is QERYOTJCKVFNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-16(17-12-6-8-13(9-7-12)20(22)23)15-10-14(18-19-15)11-4-2-1-3-5-11/h1-10H,(H,17,21)(H,18,19).
What are the key properties of N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide?
N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 308.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 18870917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).