3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride

C13H12Cl2N2O3S — CID 130204965

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride
SMILESCc1c(C(=O)Cl)ccc(S(C)(=O)=O)c1Cn1cc(Cl)cn1
InChIInChI=1S/C13H12Cl2N2O3S/c1-8-10(13(15)18)3-4-12(21(2,19)20)11(8)7-17-6-9(14)5-16-17/h3-6H,7H2,1-2H3
InChIKeyGILDXQCJSWVXCJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.68
Rot. Bonds4

About 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride

3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride (PubChem CID 130204965) has the molecular formula C13H12Cl2N2O3S and a molecular weight of 347.22 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride
PubChem CID130204965
Molecular FormulaC13H12Cl2N2O3S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride
SMILESCc1c(C(=O)Cl)ccc(S(C)(=O)=O)c1Cn1cc(Cl)cn1
InChIInChI=1S/C13H12Cl2N2O3S/c1-8-10(13(15)18)3-4-12(21(2,19)20)11(8)7-17-6-9(14)5-16-17/h3-6H,7H2,1-2H3
InChIKeyGILDXQCJSWVXCJ-UHFFFAOYSA-N
XLogP2.68
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride 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 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride (CID 130204965) is 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride is Cc1c(C(=O)Cl)ccc(S(C)(=O)=O)c1Cn1cc(Cl)cn1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride?
The InChIKey is GILDXQCJSWVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S/c1-8-10(13(15)18)3-4-12(21(2,19)20)11(8)7-17-6-9(14)5-16-17/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride?
3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride has a molecular weight of 347.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 130204965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).