3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile

C12H5ClF5N3O — CID 167329041

IUPAC3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2cc(Cl)c(C(F)F)n2)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H5ClF5N3O/c13-7-4-21(20-9(7)11(14)15)8-2-5(3-19)1-6(10(8)22)12(16,17)18/h1-2,4,11,22H
InChIKeyLZHDSGJSMHRNNU-UHFFFAOYSA-N
MW337.64 g/mol
LogP4.06
Rot. Bonds2

About 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile

3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 167329041) has the molecular formula C12H5ClF5N3O and a molecular weight of 337.64 g/mol. Its IUPAC name is 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID167329041
Molecular FormulaC12H5ClF5N3O
Molecular Weight337.64 g/mol
Exact Mass337.00
IUPAC Name3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2cc(Cl)c(C(F)F)n2)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H5ClF5N3O/c13-7-4-21(20-9(7)11(14)15)8-2-5(3-19)1-6(10(8)22)12(16,17)18/h1-2,4,11,22H
InChIKeyLZHDSGJSMHRNNU-UHFFFAOYSA-N
XLogP4.06
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 167329126
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167328969
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
2-(difluoromethyl)-3-hydroxy-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 118827552
6-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 134685020
4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile
CID 146162302
6-(difluoromethyl)-3-iodo-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 130077423
2-[6-(difluoromethyl)-5-hydroxy-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118842791

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile (CID 167329041) is 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-n2cc(Cl)c(C(F)F)n2)c(O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is LZHDSGJSMHRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF5N3O/c13-7-4-21(20-9(7)11(14)15)8-2-5(3-19)1-6(10(8)22)12(16,17)18/h1-2,4,11,22H.
What are the key properties of 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 337.64 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167329041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).