(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate

C13H13ClN2O4S — CID 153210032

IUPAC(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)c2c(Cl)c(C)nn2C)cc1
InChIInChI=1S/C13H13ClN2O4S/c1-8-4-6-10(7-5-8)21(18,19)20-13(17)12-11(14)9(2)15-16(12)3/h4-7H,1-3H3
InChIKeyWLPLLANPSDVLON-UHFFFAOYSA-N
MW328.78 g/mol
LogP2.24
Rot. Bonds3

About (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate

(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 153210032) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate
PubChem CID153210032
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)c2c(Cl)c(C)nn2C)cc1
InChIInChI=1S/C13H13ClN2O4S/c1-8-4-6-10(7-5-8)21(18,19)20-13(17)12-11(14)9(2)15-16(12)3/h4-7H,1-3H3
InChIKeyWLPLLANPSDVLON-UHFFFAOYSA-N
XLogP2.24
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate (CID 153210032) is (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)c2c(Cl)c(C)nn2C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is WLPLLANPSDVLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-8-4-6-10(7-5-8)21(18,19)20-13(17)12-11(14)9(2)15-16(12)3/h4-7H,1-3H3.
What are the key properties of (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 328.78 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 153210032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).