(2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone

C16H15F3N4O4S — CID 3354298

IUPAC(2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C16H15F3N4O4S/c1-28(26,27)12-6-3-2-5-10(12)14(24)22-7-4-8-23(22)15(25)11-9-20-21-13(11)16(17,18)19/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21)
InChIKeyLOTXKXKRHUINGH-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.74
Rot. Bonds3

About (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone

(2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone (PubChem CID 3354298) has the molecular formula C16H15F3N4O4S and a molecular weight of 416.38 g/mol. Its IUPAC name is (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone
PubChem CID3354298
Molecular FormulaC16H15F3N4O4S
Molecular Weight416.38 g/mol
Exact Mass416.08
IUPAC Name(2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C16H15F3N4O4S/c1-28(26,27)12-6-3-2-5-10(12)14(24)22-7-4-8-23(22)15(25)11-9-20-21-13(11)16(17,18)19/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21)
InChIKeyLOTXKXKRHUINGH-UHFFFAOYSA-N
XLogP1.74
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone?
The IUPAC name of (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone (CID 3354298) is (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone is CS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone?
The InChIKey is LOTXKXKRHUINGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4S/c1-28(26,27)12-6-3-2-5-10(12)14(24)22-7-4-8-23(22)15(25)11-9-20-21-13(11)16(17,18)19/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21).
What are the key properties of (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone?
(2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone has a molecular weight of 416.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl)-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]methanone is sourced from PubChem (CID 3354298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).