1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole

C14H21F3N4O2S — CID 164638670

IUPAC1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O2S/c1-19-10-12(13(18-19)14(15,16)17)24(22,23)21-8-4-5-11(21)9-20-6-2-3-7-20/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyAMSUPTRPLSTAOD-LLVKDONJSA-N
MW366.41 g/mol
LogP1.69
Rot. Bonds4

About 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole

1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole (PubChem CID 164638670) has the molecular formula C14H21F3N4O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole
PubChem CID164638670
Molecular FormulaC14H21F3N4O2S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Name1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O2S/c1-19-10-12(13(18-19)14(15,16)17)24(22,23)21-8-4-5-11(21)9-20-6-2-3-7-20/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyAMSUPTRPLSTAOD-LLVKDONJSA-N
XLogP1.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole (CID 164638670) is 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole is Cn1cc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole?
The InChIKey is AMSUPTRPLSTAOD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21F3N4O2S/c1-19-10-12(13(18-19)14(15,16)17)24(22,23)21-8-4-5-11(21)9-20-6-2-3-7-20/h10-11H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole?
1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole has a molecular weight of 366.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164638670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).