3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile

C14H15N3O — CID 617757

IUPAC3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
SMILESCc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1
InChIInChI=1S/C14H15N3O/c1-10-5-7-12(8-6-10)17-14(18)13(4-3-9-15)11(2)16-17/h5-8,16H,3-4H2,1-2H3
InChIKeyWPHQEBRQPSXLME-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.24
Rot. Bonds3

About 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile

3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile (PubChem CID 617757) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
PubChem CID617757
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
SMILESCc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1
InChIInChI=1S/C14H15N3O/c1-10-5-7-12(8-6-10)17-14(18)13(4-3-9-15)11(2)16-17/h5-8,16H,3-4H2,1-2H3
InChIKeyWPHQEBRQPSXLME-UHFFFAOYSA-N
XLogP2.24
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile (CID 617757) is 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile is Cc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1.
What is the InChIKey of 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The InChIKey is WPHQEBRQPSXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-5-7-12(8-6-10)17-14(18)13(4-3-9-15)11(2)16-17/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile has a molecular weight of 241.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 617757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).