3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile

C11H8FN3O — CID 15278723

IUPAC3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile
SMILESCn1[nH]c(-c2ccc(C#N)cc2F)cc1=O
InChIInChI=1S/C11H8FN3O/c1-15-11(16)5-10(14-15)8-3-2-7(6-13)4-9(8)12/h2-5,14H,1H3
InChIKeySYRPLJMUAFYWQB-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.39
Rot. Bonds1

About 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile

3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile (PubChem CID 15278723) has the molecular formula C11H8FN3O and a molecular weight of 217.20 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile
PubChem CID15278723
Molecular FormulaC11H8FN3O
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile
SMILESCn1[nH]c(-c2ccc(C#N)cc2F)cc1=O
InChIInChI=1S/C11H8FN3O/c1-15-11(16)5-10(14-15)8-3-2-7(6-13)4-9(8)12/h2-5,14H,1H3
InChIKeySYRPLJMUAFYWQB-UHFFFAOYSA-N
XLogP1.39
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-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-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile (CID 15278723) is 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile is Cn1[nH]c(-c2ccc(C#N)cc2F)cc1=O.
What is the InChIKey of 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile?
The InChIKey is SYRPLJMUAFYWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O/c1-15-11(16)5-10(14-15)8-3-2-7(6-13)4-9(8)12/h2-5,14H,1H3.
What are the key properties of 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile?
3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile has a molecular weight of 217.20 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzonitrile is sourced from PubChem (CID 15278723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).