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

C17H17F3N4O4S — CID 3689464

IUPAC2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O4S/c1-29(27,28)12-5-3-11(4-6-12)9-14(25)23-7-2-8-24(23)16(26)13-10-21-22-15(13)17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,22)
InChIKeyCMLVDZFHSZYLPE-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.66
Rot. Bonds4

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

2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone (PubChem CID 3689464) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone
PubChem CID3689464
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O4S/c1-29(27,28)12-5-3-11(4-6-12)9-14(25)23-7-2-8-24(23)16(26)13-10-21-22-15(13)17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,22)
InChIKeyCMLVDZFHSZYLPE-UHFFFAOYSA-N
XLogP1.66
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone (CID 3689464) is 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)c2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone?
The InChIKey is CMLVDZFHSZYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c1-29(27,28)12-5-3-11(4-6-12)9-14(25)23-7-2-8-24(23)16(26)13-10-21-22-15(13)17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,22).
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone?
2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone has a molecular weight of 430.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-[2-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 3689464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).