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

C17H16N4O2 — CID 555075

IUPAC4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C17H16N4O2/c1-12-16(19-18-13-7-6-10-15(11-13)23-2)17(22)21(20-12)14-8-4-3-5-9-14/h3-11,20H,1-2H3/b19-18+
InChIKeyXSIPXSHPJSZZAP-VHEBQXMUSA-N
MW308.34 g/mol
LogP3.90
Rot. Bonds4

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

4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 555075) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID555075
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C17H16N4O2/c1-12-16(19-18-13-7-6-10-15(11-13)23-2)17(22)21(20-12)14-8-4-3-5-9-14/h3-11,20H,1-2H3/b19-18+
InChIKeyXSIPXSHPJSZZAP-VHEBQXMUSA-N
XLogP3.90
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.90
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-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 555075) is 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1cccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is XSIPXSHPJSZZAP-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-16(19-18-13-7-6-10-15(11-13)23-2)17(22)21(20-12)14-8-4-3-5-9-14/h3-11,20H,1-2H3/b19-18+.
What are the key properties of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 308.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 555075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).