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

C16H16N4O — CID 3156261

IUPAC2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCc1ccc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C16H16N4O/c1-3-11-4-6-12(7-5-11)15(13(8-17)9-18)14-10(2)19-20-16(14)21/h4-7,13,15H,3H2,1-2H3,(H2,19,20,21)
InChIKeyFDRLCEIYHTVQMM-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.37
Rot. Bonds4

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

2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 3156261) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID3156261
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCc1ccc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C16H16N4O/c1-3-11-4-6-12(7-5-11)15(13(8-17)9-18)14-10(2)19-20-16(14)21/h4-7,13,15H,3H2,1-2H3,(H2,19,20,21)
InChIKeyFDRLCEIYHTVQMM-UHFFFAOYSA-N
XLogP2.37
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 3156261) is 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is CCc1ccc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is FDRLCEIYHTVQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-3-11-4-6-12(7-5-11)15(13(8-17)9-18)14-10(2)19-20-16(14)21/h4-7,13,15H,3H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 280.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 3156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).