3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile

C15H14FN5O — CID 71976824

IUPAC3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile
SMILESCn1cc(N2CCN(c3ccc(C#N)cc3F)CC2=O)cn1
InChIInChI=1S/C15H14FN5O/c1-19-9-12(8-18-19)21-5-4-20(10-15(21)22)14-3-2-11(7-17)6-13(14)16/h2-3,6,8-9H,4-5,10H2,1H3
InChIKeyOCBGAOGXPIDYBE-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.28
Rot. Bonds2

About 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile

3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile (PubChem CID 71976824) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile
PubChem CID71976824
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile
SMILESCn1cc(N2CCN(c3ccc(C#N)cc3F)CC2=O)cn1
InChIInChI=1S/C15H14FN5O/c1-19-9-12(8-18-19)21-5-4-20(10-15(21)22)14-3-2-11(7-17)6-13(14)16/h2-3,6,8-9H,4-5,10H2,1H3
InChIKeyOCBGAOGXPIDYBE-UHFFFAOYSA-N
XLogP1.28
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]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-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile (CID 71976824) is 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile is Cn1cc(N2CCN(c3ccc(C#N)cc3F)CC2=O)cn1.
What is the InChIKey of 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile?
The InChIKey is OCBGAOGXPIDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c1-19-9-12(8-18-19)21-5-4-20(10-15(21)22)14-3-2-11(7-17)6-13(14)16/h2-3,6,8-9H,4-5,10H2,1H3.
What are the key properties of 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile has a molecular weight of 299.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 71976824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).