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

C15H14N4O2 — CID 2838826

IUPAC2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCOc1ccccc1C(c1c(C)[nH][nH]c1=O)C(C#N)C#N
InChIInChI=1S/C15H14N4O2/c1-9-13(15(20)19-18-9)14(10(7-16)8-17)11-5-3-4-6-12(11)21-2/h3-6,10,14H,1-2H3,(H2,18,19,20)
InChIKeyLPZNALUETURILT-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.82
Rot. Bonds4

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

2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 2838826) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID2838826
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCOc1ccccc1C(c1c(C)[nH][nH]c1=O)C(C#N)C#N
InChIInChI=1S/C15H14N4O2/c1-9-13(15(20)19-18-9)14(10(7-16)8-17)11-5-3-4-6-12(11)21-2/h3-6,10,14H,1-2H3,(H2,18,19,20)
InChIKeyLPZNALUETURILT-UHFFFAOYSA-N
XLogP1.82
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 2838826) is 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is COc1ccccc1C(c1c(C)[nH][nH]c1=O)C(C#N)C#N.
What is the InChIKey of 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is LPZNALUETURILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-9-13(15(20)19-18-9)14(10(7-16)8-17)11-5-3-4-6-12(11)21-2/h3-6,10,14H,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 282.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 2838826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).