S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate

C19H17ClN2OS — CID 2747057

IUPACS-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
SMILESCc1ccc(Cn2nc(C)cc2C(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClN2OS/c1-13-3-5-15(6-4-13)12-22-18(11-14(2)21-22)19(23)24-17-9-7-16(20)8-10-17/h3-11H,12H2,1-2H3
InChIKeyKHKDXQDAWJTOIC-UHFFFAOYSA-N
MW356.88 g/mol
LogP5.13
Rot. Bonds4

About S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate

S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate (PubChem CID 2747057) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
PubChem CID2747057
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC NameS-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
SMILESCc1ccc(Cn2nc(C)cc2C(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClN2OS/c1-13-3-5-15(6-4-13)12-22-18(11-14(2)21-22)19(23)24-17-9-7-16(20)8-10-17/h3-11H,12H2,1-2H3
InChIKeyKHKDXQDAWJTOIC-UHFFFAOYSA-N
XLogP5.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate (CID 2747057) is S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate is Cc1ccc(Cn2nc(C)cc2C(=O)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
The InChIKey is KHKDXQDAWJTOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-13-3-5-15(6-4-13)12-22-18(11-14(2)21-22)19(23)24-17-9-7-16(20)8-10-17/h3-11H,12H2,1-2H3.
What are the key properties of S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate has a molecular weight of 356.88 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate is sourced from PubChem (CID 2747057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).