[3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine

C11H17F3N4O2S — CID 120778096

IUPAC[3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C11H17F3N4O2S/c1-10(6-15)2-3-18(7-10)21(19,20)9-4-16-17(5-9)8-11(12,13)14/h4-5H,2-3,6-8,15H2,1H3
InChIKeyHCYRGRDAHKLPLI-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.80
Rot. Bonds4

About [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine

[3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 120778096) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine
PubChem CID120778096
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name[3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C11H17F3N4O2S/c1-10(6-15)2-3-18(7-10)21(19,20)9-4-16-17(5-9)8-11(12,13)14/h4-5H,2-3,6-8,15H2,1H3
InChIKeyHCYRGRDAHKLPLI-UHFFFAOYSA-N
XLogP0.80
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine (CID 120778096) is [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is HCYRGRDAHKLPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-10(6-15)2-3-18(7-10)21(19,20)9-4-16-17(5-9)8-11(12,13)14/h4-5H,2-3,6-8,15H2,1H3.
What are the key properties of [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine?
[3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 326.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120778096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).