[1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone

C22H17N3O4S — CID 25105671

IUPAC[1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(-n2cc(C(=O)c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C22H17N3O4S/c1-14-3-5-15(6-4-14)22(26)18-13-24(16-7-9-17(29-2)10-8-16)23-21(18)19-11-12-20(30-19)25(27)28/h3-13H,1-2H3
InChIKeyGOJWYBNSLLCHHM-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.06
Rot. Bonds6

About [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone

[1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone (PubChem CID 25105671) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone
PubChem CID25105671
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name[1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(-n2cc(C(=O)c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C22H17N3O4S/c1-14-3-5-15(6-4-14)22(26)18-13-24(16-7-9-17(29-2)10-8-16)23-21(18)19-11-12-20(30-19)25(27)28/h3-13H,1-2H3
InChIKeyGOJWYBNSLLCHHM-UHFFFAOYSA-N
XLogP5.06
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.06
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-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone 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-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone (CID 25105671) is [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone is COc1ccc(-n2cc(C(=O)c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone?
The InChIKey is GOJWYBNSLLCHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-14-3-5-15(6-4-14)22(26)18-13-24(16-7-9-17(29-2)10-8-16)23-21(18)19-11-12-20(30-19)25(27)28/h3-13H,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone?
[1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone has a molecular weight of 419.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 25105671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).