2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one

C19H17N5O — CID 4546004

IUPAC2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIInChI=1S/C19H17N5O/c1-12-7-9-14(10-8-12)20-11-15-13(2)23-24(18(15)25)19-21-16-5-3-4-6-17(16)22-19/h3-11,23H,1-2H3,(H,21,22)/b20-11+
InChIKeyROYLBVSOEBTEIM-RGVLZGJSSA-N
MW331.38 g/mol
LogP3.41
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 4546004) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID4546004
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIInChI=1S/C19H17N5O/c1-12-7-9-14(10-8-12)20-11-15-13(2)23-24(18(15)25)19-21-16-5-3-4-6-17(16)22-19/h3-11,23H,1-2H3,(H,21,22)/b20-11+
InChIKeyROYLBVSOEBTEIM-RGVLZGJSSA-N
XLogP3.41
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 4546004) is 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one is Cc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is ROYLBVSOEBTEIM-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O/c1-12-7-9-14(10-8-12)20-11-15-13(2)23-24(18(15)25)19-21-16-5-3-4-6-17(16)22-19/h3-11,23H,1-2H3,(H,21,22)/b20-11+.
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 331.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 4546004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).