2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile

C13H17F3N4 — CID 64727348

IUPAC2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4/c1-9(7-12(2,8-17)18-10-3-4-10)20-6-5-11(19-20)13(14,15)16/h5-6,9-10,18H,3-4,7H2,1-2H3
InChIKeyCJIMSLBOLIQPEN-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.89
Rot. Bonds5

About 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile

2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile (PubChem CID 64727348) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
PubChem CID64727348
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4/c1-9(7-12(2,8-17)18-10-3-4-10)20-6-5-11(19-20)13(14,15)16/h5-6,9-10,18H,3-4,7H2,1-2H3
InChIKeyCJIMSLBOLIQPEN-UHFFFAOYSA-N
XLogP2.89
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile (CID 64727348) is 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile is CC(CC(C)(C#N)NC1CC1)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The InChIKey is CJIMSLBOLIQPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-9(7-12(2,8-17)18-10-3-4-10)20-6-5-11(19-20)13(14,15)16/h5-6,9-10,18H,3-4,7H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile has a molecular weight of 286.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 64727348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).