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

C21H14ClN3O3S — CID 25105617

IUPAC(4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C21H14ClN3O3S/c1-13-2-8-16(9-3-13)24-12-17(21(26)14-4-6-15(22)7-5-14)20(23-24)18-10-11-19(29-18)25(27)28/h2-12H,1H3
InChIKeyXTXJSLAXWKELNY-UHFFFAOYSA-N
MW423.88 g/mol
LogP5.70
Rot. Bonds5

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

(4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone (PubChem CID 25105617) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone
PubChem CID25105617
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name(4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C21H14ClN3O3S/c1-13-2-8-16(9-3-13)24-12-17(21(26)14-4-6-15(22)7-5-14)20(23-24)18-10-11-19(29-18)25(27)28/h2-12H,1H3
InChIKeyXTXJSLAXWKELNY-UHFFFAOYSA-N
XLogP5.70
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone (CID 25105617) is (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone is Cc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1.
What is the InChIKey of (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
The InChIKey is XTXJSLAXWKELNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-13-2-8-16(9-3-13)24-12-17(21(26)14-4-6-15(22)7-5-14)20(23-24)18-10-11-19(29-18)25(27)28/h2-12H,1H3.
What are the key properties of (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
(4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone has a molecular weight of 423.88 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 25105617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).