1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole

C12H13ClN2O2S — CID 2990326

IUPAC1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole
SMILESCc1ccn(S(=O)(=O)c2cc(C)c(Cl)cc2C)n1
InChIInChI=1S/C12H13ClN2O2S/c1-8-7-12(9(2)6-11(8)13)18(16,17)15-5-4-10(3)14-15/h4-7H,1-3H3
InChIKeyLQRJKQZMPSPZQB-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.70
Rot. Bonds2

About 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole

1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole (PubChem CID 2990326) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole
PubChem CID2990326
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole
SMILESCc1ccn(S(=O)(=O)c2cc(C)c(Cl)cc2C)n1
InChIInChI=1S/C12H13ClN2O2S/c1-8-7-12(9(2)6-11(8)13)18(16,17)15-5-4-10(3)14-15/h4-7H,1-3H3
InChIKeyLQRJKQZMPSPZQB-UHFFFAOYSA-N
XLogP2.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole?
The IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole (CID 2990326) is 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole.
What is the SMILES notation for 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole?
The canonical SMILES for 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole is Cc1ccn(S(=O)(=O)c2cc(C)c(Cl)cc2C)n1.
What is the InChIKey of 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole?
The InChIKey is LQRJKQZMPSPZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-8-7-12(9(2)6-11(8)13)18(16,17)15-5-4-10(3)14-15/h4-7H,1-3H3.
What are the key properties of 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole?
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole has a molecular weight of 284.77 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-methylpyrazole is sourced from PubChem (CID 2990326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).