3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide

C16H12N4O3 — CID 38779436

IUPAC3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccn[nH]2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O3/c21-16(12-2-1-3-14(10-12)20(22)23)18-13-6-4-11(5-7-13)15-8-9-17-19-15/h1-10H,(H,17,19)(H,18,21)
InChIKeyLJUNUZKVCXPWEF-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.24
Rot. Bonds4

About 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide

3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide (PubChem CID 38779436) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
PubChem CID38779436
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccn[nH]2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O3/c21-16(12-2-1-3-14(10-12)20(22)23)18-13-6-4-11(5-7-13)15-8-9-17-19-15/h1-10H,(H,17,19)(H,18,21)
InChIKeyLJUNUZKVCXPWEF-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'}

Analyze 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240227
2-oxo-N-[4-(1H-pyrazol-5-yl)phenyl]-1H-pyridine-4-carboxamide
CID 103763782
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
N-(1H-indazol-5-yl)-3-nitrobenzamide
CID 17163936
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(4-fluorophenyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 59733390
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-nitro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 3863053
2-[(3-nitrobenzoyl)amino]-N-pyridin-4-ylbenzamide
CID 1313628
3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide (CID 38779436) is 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide is O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide?
The InChIKey is LJUNUZKVCXPWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-16(12-2-1-3-14(10-12)20(22)23)18-13-6-4-11(5-7-13)15-8-9-17-19-15/h1-10H,(H,17,19)(H,18,21).
What are the key properties of 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide?
3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide 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 3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 38779436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).