3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile

C9H10F3N3 — CID 25247439

IUPAC3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
SMILESCCC(CC#N)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3/c1-2-7(3-5-13)15-6-4-8(14-15)9(10,11)12/h4,6-7H,2-3H2,1H3
InChIKeySYQUIQNTSNOQLF-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.77
Rot. Bonds3

About 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile

3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile (PubChem CID 25247439) has the molecular formula C9H10F3N3 and a molecular weight of 217.19 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
PubChem CID25247439
Molecular FormulaC9H10F3N3
Molecular Weight217.19 g/mol
Exact Mass217.08
IUPAC Name3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile
SMILESCCC(CC#N)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3/c1-2-7(3-5-13)15-6-4-8(14-15)9(10,11)12/h4,6-7H,2-3H2,1H3
InChIKeySYQUIQNTSNOQLF-UHFFFAOYSA-N
XLogP2.77
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile (CID 25247439) is 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile.
What is the SMILES notation for 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The canonical SMILES for 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile is CCC(CC#N)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
The InChIKey is SYQUIQNTSNOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3/c1-2-7(3-5-13)15-6-4-8(14-15)9(10,11)12/h4,6-7H,2-3H2,1H3.
What are the key properties of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile?
3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile has a molecular weight of 217.19 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 25247439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).