1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone

C16H11N3O4S — CID 686445

IUPAC1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)cc1C(=O)c1cccs1
InChIInChI=1S/C16H11N3O4S/c1-10(20)15-13(16(21)14-6-3-7-24-14)9-18(17-15)11-4-2-5-12(8-11)19(22)23/h2-9H,1H3
InChIKeyRBORFXAGJVMTIW-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.28
Rot. Bonds5

About 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone

1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone (PubChem CID 686445) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone
PubChem CID686445
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)cc1C(=O)c1cccs1
InChIInChI=1S/C16H11N3O4S/c1-10(20)15-13(16(21)14-6-3-7-24-14)9-18(17-15)11-4-2-5-12(8-11)19(22)23/h2-9H,1H3
InChIKeyRBORFXAGJVMTIW-UHFFFAOYSA-N
XLogP3.28
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
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'}

Analyze 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone (CID 686445) is 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)cc1C(=O)c1cccs1.
What is the InChIKey of 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone?
The InChIKey is RBORFXAGJVMTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c1-10(20)15-13(16(21)14-6-3-7-24-14)9-18(17-15)11-4-2-5-12(8-11)19(22)23/h2-9H,1H3.
What are the key properties of 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone?
1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone has a molecular weight of 341.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)-4-(thiophene-2-carbonyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 686445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).