1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine

C15H12N4O4S — CID 935381

IUPAC1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine
SMILESNc1nn(S(=O)(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4S/c16-15-14(11-5-4-6-12(9-11)19(20)21)10-18(17-15)24(22,23)13-7-2-1-3-8-13/h1-10H,(H2,16,17)
InChIKeyWKBUFKJMRJIHSZ-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.28
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine

1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine (PubChem CID 935381) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine
PubChem CID935381
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine
SMILESNc1nn(S(=O)(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4S/c16-15-14(11-5-4-6-12(9-11)19(20)21)10-18(17-15)24(22,23)13-7-2-1-3-8-13/h1-10H,(H2,16,17)
InChIKeyWKBUFKJMRJIHSZ-UHFFFAOYSA-N
XLogP2.28
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine?
The IUPAC name of 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine (CID 935381) is 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine is Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine?
The InChIKey is WKBUFKJMRJIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c16-15-14(11-5-4-6-12(9-11)19(20)21)10-18(17-15)24(22,23)13-7-2-1-3-8-13/h1-10H,(H2,16,17).
What are the key properties of 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine?
1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine has a molecular weight of 344.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(3-nitrophenyl)pyrazol-3-amine is sourced from PubChem (CID 935381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).