1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone

C25H18ClF3N2O3S — CID 59633434

IUPAC1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1cccc(CC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H18ClF3N2O3S/c1-35(33,34)19-6-4-5-16(13-19)14-23(32)18-11-9-17(10-12-18)22-15-24(25(27,28)29)30-31(22)21-8-3-2-7-20(21)26/h2-13,15H,14H2,1H3
InChIKeyNQXPJUOKWWAKST-UHFFFAOYSA-N
MW518.94 g/mol
LogP6.04
Rot. Bonds6

About 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone

1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone (PubChem CID 59633434) has the molecular formula C25H18ClF3N2O3S and a molecular weight of 518.94 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone
PubChem CID59633434
Molecular FormulaC25H18ClF3N2O3S
Molecular Weight518.94 g/mol
Exact Mass518.07
IUPAC Name1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1cccc(CC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H18ClF3N2O3S/c1-35(33,34)19-6-4-5-16(13-19)14-23(32)18-11-9-17(10-12-18)22-15-24(25(27,28)29)30-31(22)21-8-3-2-7-20(21)26/h2-13,15H,14H2,1H3
InChIKeyNQXPJUOKWWAKST-UHFFFAOYSA-N
XLogP6.04
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone (CID 59633434) is 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1cccc(CC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone?
The InChIKey is NQXPJUOKWWAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3S/c1-35(33,34)19-6-4-5-16(13-19)14-23(32)18-11-9-17(10-12-18)22-15-24(25(27,28)29)30-31(22)21-8-3-2-7-20(21)26/h2-13,15H,14H2,1H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone?
1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone has a molecular weight of 518.94 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 59633434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).