4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one

C23H17ClN6O — CID 137250153

IUPAC4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H17ClN6O/c1-14-21(23(31)30(29-14)18-12-8-16(24)9-13-18)28-27-17-10-6-15(7-11-17)22-25-19-4-2-3-5-20(19)26-22/h2-13,29H,1H3,(H,25,26)/b28-27+
InChIKeyAPWXITVZTBJPIF-BYYHNAKLSA-N
MW428.88 g/mol
LogP6.09
Rot. Bonds4

About 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one

4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 137250153) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID137250153
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC Name4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H17ClN6O/c1-14-21(23(31)30(29-14)18-12-8-16(24)9-13-18)28-27-17-10-6-15(7-11-17)22-25-19-4-2-3-5-20(19)26-22/h2-13,29H,1H3,(H,25,26)/b28-27+
InChIKeyAPWXITVZTBJPIF-BYYHNAKLSA-N
XLogP6.09
TPSA91.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 137250153) is 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is APWXITVZTBJPIF-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H17ClN6O/c1-14-21(23(31)30(29-14)18-12-8-16(24)9-13-18)28-27-17-10-6-15(7-11-17)22-25-19-4-2-3-5-20(19)26-22/h2-13,29H,1H3,(H,25,26)/b28-27+.
What are the key properties of 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 428.88 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137250153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).