2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile

C14H12F3N3 — CID 82527675

IUPAC2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile
SMILESCc1cccc(-n2ncc(CC#N)c2C(F)(F)F)c1C
InChIInChI=1S/C14H12F3N3/c1-9-4-3-5-12(10(9)2)20-13(14(15,16)17)11(6-7-18)8-19-20/h3-5,8H,6H2,1-2H3
InChIKeyCVQMMEMGAAABQM-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.57
Rot. Bonds2

About 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile

2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile (PubChem CID 82527675) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile
PubChem CID82527675
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile
SMILESCc1cccc(-n2ncc(CC#N)c2C(F)(F)F)c1C
InChIInChI=1S/C14H12F3N3/c1-9-4-3-5-12(10(9)2)20-13(14(15,16)17)11(6-7-18)8-19-20/h3-5,8H,6H2,1-2H3
InChIKeyCVQMMEMGAAABQM-UHFFFAOYSA-N
XLogP3.57
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile (CID 82527675) is 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile is Cc1cccc(-n2ncc(CC#N)c2C(F)(F)F)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
The InChIKey is CVQMMEMGAAABQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3/c1-9-4-3-5-12(10(9)2)20-13(14(15,16)17)11(6-7-18)8-19-20/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile has a molecular weight of 279.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 82527675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).