3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile

C13H10F3N3O — CID 167328969

IUPAC3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESCc1cnn(C)c1-c1cc(C#N)cc(C(F)(F)F)c1O
InChIInChI=1S/C13H10F3N3O/c1-7-6-18-19(2)11(7)9-3-8(5-17)4-10(12(9)20)13(14,15)16/h3-4,6,20H,1-2H3
InChIKeyFQBCWDRDDDPCQC-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.99
Rot. Bonds1

About 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile

3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 167328969) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID167328969
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESCc1cnn(C)c1-c1cc(C#N)cc(C(F)(F)F)c1O
InChIInChI=1S/C13H10F3N3O/c1-7-6-18-19(2)11(7)9-3-8(5-17)4-10(12(9)20)13(14,15)16/h3-4,6,20H,1-2H3
InChIKeyFQBCWDRDDDPCQC-UHFFFAOYSA-N
XLogP2.99
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate
CID 118270548
4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 167329126
4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
CID 156803665
3-tert-butyl-4,5-dihydroxybenzonitrile
CID 23435284
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976
[2-(1,4-dimethylpyrazol-5-yl)phenyl]methanediol
CID 139504537
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
CID 58243695
3-[4-chloro-3-(difluoromethyl)pyrazol-1-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167329041
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile (CID 167328969) is 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile is Cc1cnn(C)c1-c1cc(C#N)cc(C(F)(F)F)c1O.
What is the InChIKey of 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is FQBCWDRDDDPCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-7-6-18-19(2)11(7)9-3-8(5-17)4-10(12(9)20)13(14,15)16/h3-4,6,20H,1-2H3.
What are the key properties of 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 281.24 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).