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

C12H9F3N2O3S — CID 141309804

IUPAC[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cn[nH]c1
InChIInChI=1S/C12H9F3N2O3S/c1-21(19,20)10-4-8(12(13,14)15)2-3-9(10)11(18)7-5-16-17-6-7/h2-6H,1H3,(H,16,17)
InChIKeySBWBFGYZLNYKDL-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.06
Rot. Bonds3

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

[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone (PubChem CID 141309804) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone
PubChem CID141309804
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cn[nH]c1
InChIInChI=1S/C12H9F3N2O3S/c1-21(19,20)10-4-8(12(13,14)15)2-3-9(10)11(18)7-5-16-17-6-7/h2-6H,1H3,(H,16,17)
InChIKeySBWBFGYZLNYKDL-UHFFFAOYSA-N
XLogP2.06
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone (CID 141309804) is [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cn[nH]c1.
What is the InChIKey of [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is SBWBFGYZLNYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-21(19,20)10-4-8(12(13,14)15)2-3-9(10)11(18)7-5-16-17-6-7/h2-6H,1H3,(H,16,17).
What are the key properties of [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone?
[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 318.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 141309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).