(2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide

C12H18F2N4O3S — CID 146103670

IUPAC(2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)CCn1ccc(NC(=O)N2CCC[C@H]2C(F)F)n1
InChIInChI=1S/C12H18F2N4O3S/c1-22(20,21)8-7-17-6-4-10(16-17)15-12(19)18-5-2-3-9(18)11(13)14/h4,6,9,11H,2-3,5,7-8H2,1H3,(H,15,16,19)/t9-/m0/s1
InChIKeySTOQJOFNJKOELS-VIFPVBQESA-N
MW336.36 g/mol
LogP1.19
Rot. Bonds5

About (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide

(2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 146103670) has the molecular formula C12H18F2N4O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID146103670
Molecular FormulaC12H18F2N4O3S
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC Name(2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)CCn1ccc(NC(=O)N2CCC[C@H]2C(F)F)n1
InChIInChI=1S/C12H18F2N4O3S/c1-22(20,21)8-7-17-6-4-10(16-17)15-12(19)18-5-2-3-9(18)11(13)14/h4,6,9,11H,2-3,5,7-8H2,1H3,(H,15,16,19)/t9-/m0/s1
InChIKeySTOQJOFNJKOELS-VIFPVBQESA-N
XLogP1.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide (CID 146103670) is (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide is CS(=O)(=O)CCn1ccc(NC(=O)N2CCC[C@H]2C(F)F)n1.
What is the InChIKey of (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is STOQJOFNJKOELS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F2N4O3S/c1-22(20,21)8-7-17-6-4-10(16-17)15-12(19)18-5-2-3-9(18)11(13)14/h4,6,9,11H,2-3,5,7-8H2,1H3,(H,15,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide?
(2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146103670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).