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

C15H14N4O2 — CID 5130783

IUPAC2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCOc1ccc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C15H14N4O2/c1-9-13(15(20)19-18-9)14(11(7-16)8-17)10-3-5-12(21-2)6-4-10/h3-6,11,14H,1-2H3,(H2,18,19,20)
InChIKeyJHFBSMKTBWCZHI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.82
Rot. Bonds4

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

2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 5130783) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID5130783
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCOc1ccc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C15H14N4O2/c1-9-13(15(20)19-18-9)14(11(7-16)8-17)10-3-5-12(21-2)6-4-10/h3-6,11,14H,1-2H3,(H2,18,19,20)
InChIKeyJHFBSMKTBWCZHI-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-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 5130783) is 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is COc1ccc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is JHFBSMKTBWCZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-9-13(15(20)19-18-9)14(11(7-16)8-17)10-3-5-12(21-2)6-4-10/h3-6,11,14H,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(4-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-[(4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 5130783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).