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

C14H12N4O — CID 2840303

IUPAC2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H,18,19)
InChIKeyJDZACHPJOAXWPT-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.56
Rot. Bonds3

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

2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile (PubChem CID 2840303) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
PubChem CID2840303
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H,18,19)
InChIKeyJDZACHPJOAXWPT-UHFFFAOYSA-N
XLogP1.56
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile (CID 2840303) is 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile is CC1=NNC(=O)C1C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The InChIKey is JDZACHPJOAXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H,18,19).
What are the key properties of 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile has a molecular weight of 252.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 2840303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).