2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile

C14H11FN4O — CID 4004988

IUPAC2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1ccccc1F)C(C#N)C#N
InChIInChI=1S/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20)
InChIKeyFUAXSIGHKCNXHY-UHFFFAOYSA-N
MW270.27 g/mol
LogP1.69
Rot. Bonds3

About 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile

2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 4004988) has the molecular formula C14H11FN4O and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID4004988
Molecular FormulaC14H11FN4O
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1ccccc1F)C(C#N)C#N
InChIInChI=1S/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20)
InChIKeyFUAXSIGHKCNXHY-UHFFFAOYSA-N
XLogP1.69
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile 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 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 4004988) is 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile is CC1=NNC(=O)C1C(c1ccccc1F)C(C#N)C#N.
What is the InChIKey of 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is FUAXSIGHKCNXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20).
What are the key properties of 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 270.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 4004988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).