2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile

C13H17F3N4 — CID 63908362

IUPAC2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
SMILESCCCNC(C#N)(Cn1ccc(C(F)(F)F)n1)C1CC1
InChIInChI=1S/C13H17F3N4/c1-2-6-18-12(8-17,10-3-4-10)9-20-7-5-11(19-20)13(14,15)16/h5,7,10,18H,2-4,6,9H2,1H3
InChIKeyGHJBKRJQJUZEGG-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.57
Rot. Bonds6

About 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile

2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile (PubChem CID 63908362) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
PubChem CID63908362
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
SMILESCCCNC(C#N)(Cn1ccc(C(F)(F)F)n1)C1CC1
InChIInChI=1S/C13H17F3N4/c1-2-6-18-12(8-17,10-3-4-10)9-20-7-5-11(19-20)13(14,15)16/h5,7,10,18H,2-4,6,9H2,1H3
InChIKeyGHJBKRJQJUZEGG-UHFFFAOYSA-N
XLogP2.57
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile (CID 63908362) is 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile is CCCNC(C#N)(Cn1ccc(C(F)(F)F)n1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The InChIKey is GHJBKRJQJUZEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-2-6-18-12(8-17,10-3-4-10)9-20-7-5-11(19-20)13(14,15)16/h5,7,10,18H,2-4,6,9H2,1H3.
What are the key properties of 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile has a molecular weight of 286.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(propylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 63908362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).