3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile

C12H7F4N3O — CID 167329051

IUPAC3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESCn1nc(-c2cc(C#N)cc(C(F)(F)F)c2O)cc1F
InChIInChI=1S/C12H7F4N3O/c1-19-10(13)4-9(18-19)7-2-6(5-17)3-8(11(7)20)12(14,15)16/h2-4,20H,1H3
InChIKeyGTAWPXRSYZBSCU-UHFFFAOYSA-N
MW285.20 g/mol
LogP2.82
Rot. Bonds1

About 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile

3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 167329051) has the molecular formula C12H7F4N3O and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID167329051
Molecular FormulaC12H7F4N3O
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESCn1nc(-c2cc(C#N)cc(C(F)(F)F)c2O)cc1F
InChIInChI=1S/C12H7F4N3O/c1-19-10(13)4-9(18-19)7-2-6(5-17)3-8(11(7)20)12(14,15)16/h2-4,20H,1H3
InChIKeyGTAWPXRSYZBSCU-UHFFFAOYSA-N
XLogP2.82
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile (CID 167329051) is 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile is Cn1nc(-c2cc(C#N)cc(C(F)(F)F)c2O)cc1F.
What is the InChIKey of 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is GTAWPXRSYZBSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c1-19-10(13)4-9(18-19)7-2-6(5-17)3-8(11(7)20)12(14,15)16/h2-4,20H,1H3.
What are the key properties of 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile?
3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 285.20 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).