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

C21H17ClN4O — CID 3125001

IUPAC2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile
SMILESCC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C21H17ClN4O/c1-14-19(21(27)26(25-14)13-15-5-3-2-4-6-15)20(17(11-23)12-24)16-7-9-18(22)10-8-16/h2-10,17,19-20H,13H2,1H3
InChIKeyOHFPJFDKCJZTDM-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.12
Rot. Bonds5

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

2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile (PubChem CID 3125001) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile
PubChem CID3125001
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile
SMILESCC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C21H17ClN4O/c1-14-19(21(27)26(25-14)13-15-5-3-2-4-6-15)20(17(11-23)12-24)16-7-9-18(22)10-8-16/h2-10,17,19-20H,13H2,1H3
InChIKeyOHFPJFDKCJZTDM-UHFFFAOYSA-N
XLogP4.12
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.12
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)-(4-chlorophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile (CID 3125001) is 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile is CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N.
What is the InChIKey of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile?
The InChIKey is OHFPJFDKCJZTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-14-19(21(27)26(25-14)13-15-5-3-2-4-6-15)20(17(11-23)12-24)16-7-9-18(22)10-8-16/h2-10,17,19-20H,13H2,1H3.
What are the key properties of 2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile?
2-[(1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-chlorophenyl)methyl]propanedinitrile has a molecular weight of 376.85 g/mol, XLogP of 4.12, 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)-(4-chlorophenyl)methyl]propanedinitrile is sourced from PubChem (CID 3125001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).