(4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone

C19H17ClN2OS — CID 980479

IUPAC(4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C19H17ClN2OS/c1-12-4-10-17(11-5-12)24-18-13(2)21-22(14(18)3)19(23)15-6-8-16(20)9-7-15/h4-11H,1-3H3
InChIKeyJDZZFWFPYSMQCH-UHFFFAOYSA-N
MW356.88 g/mol
LogP5.30
Rot. Bonds3

About (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone

(4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone (PubChem CID 980479) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
PubChem CID980479
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name(4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C19H17ClN2OS/c1-12-4-10-17(11-5-12)24-18-13(2)21-22(14(18)3)19(23)15-6-8-16(20)9-7-15/h4-11H,1-3H3
InChIKeyJDZZFWFPYSMQCH-UHFFFAOYSA-N
XLogP5.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone (CID 980479) is (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone is Cc1ccc(Sc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
The InChIKey is JDZZFWFPYSMQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-12-4-10-17(11-5-12)24-18-13(2)21-22(14(18)3)19(23)15-6-8-16(20)9-7-15/h4-11H,1-3H3.
What are the key properties of (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
(4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone has a molecular weight of 356.88 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone is sourced from PubChem (CID 980479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).