1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole

C18H16F2N2O3S — CID 67727008

IUPAC1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole
SMILESCOc1ccc(-c2cc(-n3cccn3)cc(C(F)F)c2S(C)(=O)=O)cc1
InChIInChI=1S/C18H16F2N2O3S/c1-25-14-6-4-12(5-7-14)15-10-13(22-9-3-8-21-22)11-16(18(19)20)17(15)26(2,23)24/h3-11,18H,1-2H3
InChIKeyKWOBALAGQSWGCO-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole

1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole (PubChem CID 67727008) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole
PubChem CID67727008
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole
SMILESCOc1ccc(-c2cc(-n3cccn3)cc(C(F)F)c2S(C)(=O)=O)cc1
InChIInChI=1S/C18H16F2N2O3S/c1-25-14-6-4-12(5-7-14)15-10-13(22-9-3-8-21-22)11-16(18(19)20)17(15)26(2,23)24/h3-11,18H,1-2H3
InChIKeyKWOBALAGQSWGCO-UHFFFAOYSA-N
XLogP3.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole 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 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole?
The IUPAC name of 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole (CID 67727008) is 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole.
What is the SMILES notation for 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole?
The canonical SMILES for 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole is COc1ccc(-c2cc(-n3cccn3)cc(C(F)F)c2S(C)(=O)=O)cc1.
What is the InChIKey of 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole?
The InChIKey is KWOBALAGQSWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-25-14-6-4-12(5-7-14)15-10-13(22-9-3-8-21-22)11-16(18(19)20)17(15)26(2,23)24/h3-11,18H,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole?
1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole has a molecular weight of 378.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-5-(4-methoxyphenyl)-4-methylsulfonylphenyl]pyrazole is sourced from PubChem (CID 67727008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).