2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile

C21H18N4O — CID 3124999

IUPAC2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C21H18N4O/c1-15-19(20(18(12-22)13-23)17-10-6-3-7-11-17)21(26)25(24-15)14-16-8-4-2-5-9-16/h2-11,18-20H,14H2,1H3
InChIKeyZIGSJELRQGYINN-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.47
Rot. Bonds5

About 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile

2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile (PubChem CID 3124999) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile
PubChem CID3124999
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C21H18N4O/c1-15-19(20(18(12-22)13-23)17-10-6-3-7-11-17)21(26)25(24-15)14-16-8-4-2-5-9-16/h2-11,18-20H,14H2,1H3
InChIKeyZIGSJELRQGYINN-UHFFFAOYSA-N
XLogP3.47
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile (CID 3124999) is 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile is CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile?
The InChIKey is ZIGSJELRQGYINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-19(20(18(12-22)13-23)17-10-6-3-7-11-17)21(26)25(24-15)14-16-8-4-2-5-9-16/h2-11,18-20H,14H2,1H3.
What are the key properties of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile?
2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile has a molecular weight of 342.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 3124999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).