5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide

C16H12N4O3S — CID 135803034

IUPAC5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H12N4O3S/c21-16(13-10-15(19-18-13)20(22)23)17-12-8-4-5-9-14(12)24-11-6-2-1-3-7-11/h1-10H,(H,17,21)(H,18,19)
InChIKeyUSIUBAXFIHLPMS-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.72
Rot. Bonds5

About 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide

5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide (PubChem CID 135803034) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide
PubChem CID135803034
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H12N4O3S/c21-16(13-10-15(19-18-13)20(22)23)17-12-8-4-5-9-14(12)24-11-6-2-1-3-7-11/h1-10H,(H,17,21)(H,18,19)
InChIKeyUSIUBAXFIHLPMS-UHFFFAOYSA-N
XLogP3.72
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
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'}

Analyze 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide 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

5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135413583
N-[2-(difluoromethoxy)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803152
N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 166195216
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
N-(4-nitrophenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108513105
N-(1-benzylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135770931
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854
1-methyl-6-oxo-N-(2-phenylsulfanylphenyl)pyridazine-3-carboxamide
CID 51316560
5-nitro-N-[1-(1-phenylpyrazol-4-yl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 135689125
5-chloro-2-hydroxy-N-(2-phenylsulfanylphenyl)benzamide
CID 3059478
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803302

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide (CID 135803034) is 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide is O=C(Nc1ccccc1Sc1ccccc1)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide?
The InChIKey is USIUBAXFIHLPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-16(13-10-15(19-18-13)20(22)23)17-12-8-4-5-9-14(12)24-11-6-2-1-3-7-11/h1-10H,(H,17,21)(H,18,19).
What are the key properties of 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide?
5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).