3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile

C13H10F3N3O2 — CID 2992284

IUPAC3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)12(21)8-10(9-4-2-1-3-5-9)18-19(12)11(20)6-7-17/h1-5,21H,6,8H2
InChIKeyWYIONPMUPCJBFP-UHFFFAOYSA-N
MW297.24 g/mol
LogP1.79
Rot. Bonds2

About 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile

3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile (PubChem CID 2992284) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile
PubChem CID2992284
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)12(21)8-10(9-4-2-1-3-5-9)18-19(12)11(20)6-7-17/h1-5,21H,6,8H2
InChIKeyWYIONPMUPCJBFP-UHFFFAOYSA-N
XLogP1.79
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile 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-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile (CID 2992284) is 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile?
The InChIKey is WYIONPMUPCJBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)12(21)8-10(9-4-2-1-3-5-9)18-19(12)11(20)6-7-17/h1-5,21H,6,8H2.
What are the key properties of 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile?
3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile has a molecular weight of 297.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2992284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).