4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one

C19H17N5O — CID 689375

IUPAC4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N5O/c1-13-18(19(25)24(23(13)2)14-8-4-3-5-9-14)20-12-17-21-15-10-6-7-11-16(15)22-17/h3-12H,1-2H3,(H,21,22)/b20-12+
InChIKeyDGPISMKSVMXLQS-UDWIEESQSA-N
MW331.38 g/mol
LogP3.11
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 689375) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID689375
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N5O/c1-13-18(19(25)24(23(13)2)14-8-4-3-5-9-14)20-12-17-21-15-10-6-7-11-16(15)22-17/h3-12H,1-2H3,(H,21,22)/b20-12+
InChIKeyDGPISMKSVMXLQS-UDWIEESQSA-N
XLogP3.11
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 689375) is 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DGPISMKSVMXLQS-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-18(19(25)24(23(13)2)14-8-4-3-5-9-14)20-12-17-21-15-10-6-7-11-16(15)22-17/h3-12H,1-2H3,(H,21,22)/b20-12+.
What are the key properties of 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 331.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 689375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).