5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one

C17H16ClN5O — CID 3646258

IUPAC5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(Nc3ccccc3Cl)[nH]n(C)c2=O)cc1
InChIInChI=1S/C17H16ClN5O/c1-11-7-9-12(10-8-11)20-21-15-16(22-23(2)17(15)24)19-14-6-4-3-5-13(14)18/h3-10,19,22H,1-2H3/b21-20+
InChIKeyUGCIELWLXBBYSP-QZQOTICOSA-N
MW341.80 g/mol
LogP4.83
Rot. Bonds4

About 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one

5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 3646258) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
PubChem CID3646258
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(Nc3ccccc3Cl)[nH]n(C)c2=O)cc1
InChIInChI=1S/C17H16ClN5O/c1-11-7-9-12(10-8-11)20-21-15-16(22-23(2)17(15)24)19-14-6-4-3-5-13(14)18/h3-10,19,22H,1-2H3/b21-20+
InChIKeyUGCIELWLXBBYSP-QZQOTICOSA-N
XLogP4.83
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.83
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 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one (CID 3646258) is 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(Nc3ccccc3Cl)[nH]n(C)c2=O)cc1.
What is the InChIKey of 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is UGCIELWLXBBYSP-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-11-7-9-12(10-8-11)20-21-15-16(22-23(2)17(15)24)19-14-6-4-3-5-13(14)18/h3-10,19,22H,1-2H3/b21-20+.
What are the key properties of 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 341.80 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroanilino)-2-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3646258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).