2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile

C13H19F3N4 — CID 106804164

IUPAC2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
SMILESCCNC(C#N)(CC)CCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4/c1-3-12(10-17,18-4-2)7-5-8-20-9-6-11(19-20)13(14,15)16/h6,9,18H,3-5,7-8H2,1-2H3
InChIKeyHRLQIVFXTYCIBR-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.96
Rot. Bonds7

About 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile

2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile (PubChem CID 106804164) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
PubChem CID106804164
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
SMILESCCNC(C#N)(CC)CCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4/c1-3-12(10-17,18-4-2)7-5-8-20-9-6-11(19-20)13(14,15)16/h6,9,18H,3-5,7-8H2,1-2H3
InChIKeyHRLQIVFXTYCIBR-UHFFFAOYSA-N
XLogP2.96
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentan-1-ol
CID 106810077
5-(benzimidazol-1-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804115
N,N-dimethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
CID 114526778
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-ol
CID 106802540
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-amine
CID 106800335
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-one
CID 106801647
3-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-1-amine
CID 62566934
N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine
CID 55088610
1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrazole
CID 116621384
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804026
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803115
2-ethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butanamide
CID 90588535

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile (CID 106804164) is 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile is CCNC(C#N)(CC)CCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The InChIKey is HRLQIVFXTYCIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4/c1-3-12(10-17,18-4-2)7-5-8-20-9-6-11(19-20)13(14,15)16/h6,9,18H,3-5,7-8H2,1-2H3.
What are the key properties of 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile has a molecular weight of 288.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 106804164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).