3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile

C13H12FN3O — CID 2068133

IUPAC3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CO)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8,18H,1,7,9H2
InChIKeyMTXROQZDWLEVOD-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.10
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile

3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile (PubChem CID 2068133) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile
PubChem CID2068133
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CO)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8,18H,1,7,9H2
InChIKeyMTXROQZDWLEVOD-UHFFFAOYSA-N
XLogP2.10
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile 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-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile (CID 2068133) is 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile?
The InChIKey is MTXROQZDWLEVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8,18H,1,7,9H2.
What are the key properties of 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile?
3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile has a molecular weight of 245.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2068133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).