2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile

C12H8F3N3 — CID 143374083

IUPAC2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3/c13-12(14,15)11-10(7-17-18-11)9-3-1-8(2-4-9)5-6-16/h1-4,7H,5H2,(H,17,18)
InChIKeyVVAUPPBWXOXCBI-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.16
Rot. Bonds2

About 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile

2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile (PubChem CID 143374083) has the molecular formula C12H8F3N3 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile
PubChem CID143374083
Molecular FormulaC12H8F3N3
Molecular Weight251.21 g/mol
Exact Mass251.07
IUPAC Name2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3/c13-12(14,15)11-10(7-17-18-11)9-3-1-8(2-4-9)5-6-16/h1-4,7H,5H2,(H,17,18)
InChIKeyVVAUPPBWXOXCBI-UHFFFAOYSA-N
XLogP3.16
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol
CID 70300218
4-(4-pyrazol-1-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 175799310
4-(3-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 134375602
4-(2-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 135084268
2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
CID 84668654
2-[4-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 25184588
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 121379891
2-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetonitrile
CID 134622080
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
2-[3-pyridin-3-yl-4-(trifluoromethyl)phenyl]acetonitrile
CID 46316261
2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile
CID 175668652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile (CID 143374083) is 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile is N#CCc1ccc(-c2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile?
The InChIKey is VVAUPPBWXOXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3/c13-12(14,15)11-10(7-17-18-11)9-3-1-8(2-4-9)5-6-16/h1-4,7H,5H2,(H,17,18).
What are the key properties of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile?
2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile has a molecular weight of 251.21 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 143374083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).