(5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C13H11F3N2O3S — CID 68527741

IUPAC(5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1[nH]ncc1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C13H11F3N2O3S/c1-7-10(6-17-18-7)12(19)9-4-3-8(13(14,15)16)5-11(9)22(2,20)21/h3-6H,1-2H3,(H,17,18)
InChIKeyJAZCDUJLPGYMCI-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.37
Rot. Bonds3

About (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

(5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 68527741) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID68527741
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name(5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1[nH]ncc1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C13H11F3N2O3S/c1-7-10(6-17-18-7)12(19)9-4-3-8(13(14,15)16)5-11(9)22(2,20)21/h3-6H,1-2H3,(H,17,18)
InChIKeyJAZCDUJLPGYMCI-UHFFFAOYSA-N
XLogP2.37
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 68527741) is (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is Cc1[nH]ncc1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JAZCDUJLPGYMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-7-10(6-17-18-7)12(19)9-4-3-8(13(14,15)16)5-11(9)22(2,20)21/h3-6H,1-2H3,(H,17,18).
What are the key properties of (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
(5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 332.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 68527741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).