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

C12H5F6N3O — CID 167329126

IUPAC4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(C(F)(F)F)cn2)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)7-4-20-21(5-7)9-2-6(3-19)1-8(10(9)22)12(16,17)18/h1-2,4-5,22H
InChIKeyRTWLMFUJJTXHCK-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.49
Rot. Bonds1

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

4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 167329126) has the molecular formula C12H5F6N3O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID167329126
Molecular FormulaC12H5F6N3O
Molecular Weight321.18 g/mol
Exact Mass321.03
IUPAC Name4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(C(F)(F)F)cn2)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)7-4-20-21(5-7)9-2-6(3-19)1-8(10(9)22)12(16,17)18/h1-2,4-5,22H
InChIKeyRTWLMFUJJTXHCK-UHFFFAOYSA-N
XLogP3.49
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167329041
4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 142659216
3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167328969
2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 79513311
2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenol
CID 174706601
3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile
CID 156721724
1-[2,4-bis(trifluoromethyl)phenyl]pyrazol-4-amine
CID 153285852
N'-hydroxy-5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 107930080
6-bromo-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 73425180
2-amino-5-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 114195589
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 167329126) is 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1cc(-n2cc(C(F)(F)F)cn2)c(O)c(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is RTWLMFUJJTXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O/c13-11(14,15)7-4-20-21(5-7)9-2-6(3-19)1-8(10(9)22)12(16,17)18/h1-2,4-5,22H.
What are the key properties of 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 321.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 167329126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).