[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate

C13H12Cl2N2O4S — CID 12912181

IUPAC[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
SMILESCc1nn(C)c(OS(C)(=O)=O)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4S/c1-7-11(13(17(2)16-7)21-22(3,19)20)12(18)9-5-4-8(14)6-10(9)15/h4-6H,1-3H3
InChIKeyPGPSCFSXHNVZPZ-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.60
Rot. Bonds4

About [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate

[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate (PubChem CID 12912181) has the molecular formula C13H12Cl2N2O4S and a molecular weight of 363.22 g/mol. Its IUPAC name is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
PubChem CID12912181
Molecular FormulaC13H12Cl2N2O4S
Molecular Weight363.22 g/mol
Exact Mass361.99
IUPAC Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
SMILESCc1nn(C)c(OS(C)(=O)=O)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4S/c1-7-11(13(17(2)16-7)21-22(3,19)20)12(18)9-5-4-8(14)6-10(9)15/h4-6H,1-3H3
InChIKeyPGPSCFSXHNVZPZ-UHFFFAOYSA-N
XLogP2.60
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate 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 [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate?
The IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate (CID 12912181) is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate.
What is the SMILES notation for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate?
The canonical SMILES for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate is Cc1nn(C)c(OS(C)(=O)=O)c1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate?
The InChIKey is PGPSCFSXHNVZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4S/c1-7-11(13(17(2)16-7)21-22(3,19)20)12(18)9-5-4-8(14)6-10(9)15/h4-6H,1-3H3.
What are the key properties of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate?
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate has a molecular weight of 363.22 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate is sourced from PubChem (CID 12912181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).