4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile

C21H19FN4 — CID 138489416

IUPAC4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)n(-c2ccc(N3CCCC3)cc2F)n1
InChIInChI=1S/C21H19FN4/c1-15-12-21(17-6-4-16(14-23)5-7-17)26(24-15)20-9-8-18(13-19(20)22)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyLPPKIVFWMCUCQU-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.46
Rot. Bonds3

About 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile

4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile (PubChem CID 138489416) has the molecular formula C21H19FN4 and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile
PubChem CID138489416
Molecular FormulaC21H19FN4
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC Name4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)n(-c2ccc(N3CCCC3)cc2F)n1
InChIInChI=1S/C21H19FN4/c1-15-12-21(17-6-4-16(14-23)5-7-17)26(24-15)20-9-8-18(13-19(20)22)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyLPPKIVFWMCUCQU-UHFFFAOYSA-N
XLogP4.46
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-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 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile (CID 138489416) is 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)n(-c2ccc(N3CCCC3)cc2F)n1.
What is the InChIKey of 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile?
The InChIKey is LPPKIVFWMCUCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4/c1-15-12-21(17-6-4-16(14-23)5-7-17)26(24-15)20-9-8-18(13-19(20)22)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile?
4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile has a molecular weight of 346.41 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 138489416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).