4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one

C17H13Cl3N4O2 — CID 136621620

IUPAC4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(Cl)cc1/N=N/c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C17H13Cl3N4O2/c1-9-16(22-21-14-7-10(18)3-6-15(14)26-2)17(25)24(23-9)11-4-5-12(19)13(20)8-11/h3-8,23H,1-2H3/b22-21+
InChIKeySBNBIZKIYLTSEU-QURGRASLSA-N
MW411.68 g/mol
LogP5.86
Rot. Bonds4

About 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one

4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136621620) has the molecular formula C17H13Cl3N4O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID136621620
Molecular FormulaC17H13Cl3N4O2
Molecular Weight411.68 g/mol
Exact Mass410.01
IUPAC Name4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(Cl)cc1/N=N/c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C17H13Cl3N4O2/c1-9-16(22-21-14-7-10(18)3-6-15(14)26-2)17(25)24(23-9)11-4-5-12(19)13(20)8-11/h3-8,23H,1-2H3/b22-21+
InChIKeySBNBIZKIYLTSEU-QURGRASLSA-N
XLogP5.86
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
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-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 136621620) is 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one is COc1ccc(Cl)cc1/N=N/c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is SBNBIZKIYLTSEU-QURGRASLSA-N. The full InChI is InChI=1S/C17H13Cl3N4O2/c1-9-16(22-21-14-7-10(18)3-6-15(14)26-2)17(25)24(23-9)11-4-5-12(19)13(20)8-11/h3-8,23H,1-2H3/b22-21+.
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 411.68 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136621620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).