4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole

C17H15ClN2O2S — CID 19355242

IUPAC4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole
SMILESCn1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H15ClN2O2S/c1-20-11-16(12-3-7-14(18)8-4-12)17(19-20)13-5-9-15(10-6-13)23(2,21)22/h3-11H,1-2H3
InChIKeyMBZZLKBKGWGUBP-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.81
Rot. Bonds3

About 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole

4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole (PubChem CID 19355242) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole
PubChem CID19355242
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole
SMILESCn1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H15ClN2O2S/c1-20-11-16(12-3-7-14(18)8-4-12)17(19-20)13-5-9-15(10-6-13)23(2,21)22/h3-11H,1-2H3
InChIKeyMBZZLKBKGWGUBP-UHFFFAOYSA-N
XLogP3.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole (CID 19355242) is 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole is Cn1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is MBZZLKBKGWGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-20-11-16(12-3-7-14(18)8-4-12)17(19-20)13-5-9-15(10-6-13)23(2,21)22/h3-11H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole?
4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 346.84 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 19355242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).