3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile

C8H8F3N3 — CID 19616527

IUPAC3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile
SMILESCc1cc(C(F)(F)F)n(CCC#N)n1
InChIInChI=1S/C8H8F3N3/c1-6-5-7(8(9,10)11)14(13-6)4-2-3-12/h5H,2,4H2,1H3
InChIKeyULNXSSWATIGXRM-UHFFFAOYSA-N
MW203.17 g/mol
LogP2.12
Rot. Bonds2

About 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile

3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile (PubChem CID 19616527) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile
PubChem CID19616527
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile
SMILESCc1cc(C(F)(F)F)n(CCC#N)n1
InChIInChI=1S/C8H8F3N3/c1-6-5-7(8(9,10)11)14(13-6)4-2-3-12/h5H,2,4H2,1H3
InChIKeyULNXSSWATIGXRM-UHFFFAOYSA-N
XLogP2.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile (CID 19616527) is 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile is Cc1cc(C(F)(F)F)n(CCC#N)n1.
What is the InChIKey of 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The InChIKey is ULNXSSWATIGXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-6-5-7(8(9,10)11)14(13-6)4-2-3-12/h5H,2,4H2,1H3.
What are the key properties of 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile has a molecular weight of 203.17 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 19616527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).