3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile

C12H6F5N3O — CID 167329004

IUPAC3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ccnn2C(F)F)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H6F5N3O/c13-11(14)20-9(1-2-19-20)7-3-6(5-18)4-8(10(7)21)12(15,16)17/h1-4,11,21H
InChIKeyLJIUMZXVVYSPJZ-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.54
Rot. Bonds2

About 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile

3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 167329004) has the molecular formula C12H6F5N3O and a molecular weight of 303.19 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID167329004
Molecular FormulaC12H6F5N3O
Molecular Weight303.19 g/mol
Exact Mass303.04
IUPAC Name3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ccnn2C(F)F)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H6F5N3O/c13-11(14)20-9(1-2-19-20)7-3-6(5-18)4-8(10(7)21)12(15,16)17/h1-4,11,21H
InChIKeyLJIUMZXVVYSPJZ-UHFFFAOYSA-N
XLogP3.54
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile (CID 167329004) is 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2ccnn2C(F)F)c(O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is LJIUMZXVVYSPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5N3O/c13-11(14)20-9(1-2-19-20)7-3-6(5-18)4-8(10(7)21)12(15,16)17/h1-4,11,21H.
What are the key properties of 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 303.19 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167329004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).