[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone

C17H13ClN2OS — CID 2745108

IUPAC[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone
SMILESCc1c(Sc2ccc(Cl)cc2)cnn1C(=O)c1ccccc1
InChIInChI=1S/C17H13ClN2OS/c1-12-16(22-15-9-7-14(18)8-10-15)11-19-20(12)17(21)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyXOPPGFPRCCESOF-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.68
Rot. Bonds3

About [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone

[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone (PubChem CID 2745108) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone
PubChem CID2745108
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone
SMILESCc1c(Sc2ccc(Cl)cc2)cnn1C(=O)c1ccccc1
InChIInChI=1S/C17H13ClN2OS/c1-12-16(22-15-9-7-14(18)8-10-15)11-19-20(12)17(21)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyXOPPGFPRCCESOF-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

CID 1540800
CID 1540800
CID 703424
CID 703424
CID 980479
CID 980479
CID 2745127
CID 2745127
CID 2747057
CID 2747057
CID 3119012
CID 3119012
CID 741399
CID 741399
CID 1106171
CID 1106171
CID 2133999
CID 2133999
CID 2136473
CID 2136473
CID 71458836
CID 71458836
CID 746391
CID 746391

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone (CID 2745108) is [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone is Cc1c(Sc2ccc(Cl)cc2)cnn1C(=O)c1ccccc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone?
The InChIKey is XOPPGFPRCCESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c1-12-16(22-15-9-7-14(18)8-10-15)11-19-20(12)17(21)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone?
[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone has a molecular weight of 328.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2745108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).