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

C18H18N4O2 — CID 748793

IUPAC4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H18N4O2/c1-3-24-16-11-9-14(10-12-16)19-20-17-13(2)21-22(18(17)23)15-7-5-4-6-8-15/h4-12,21H,3H2,1-2H3/b20-19+
InChIKeyRCTOLZDEFSEMIC-FMQUCBEESA-N
MW322.37 g/mol
LogP4.29
Rot. Bonds5

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

4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 748793) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID748793
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H18N4O2/c1-3-24-16-11-9-14(10-12-16)19-20-17-13(2)21-22(18(17)23)15-7-5-4-6-8-15/h4-12,21H,3H2,1-2H3/b20-19+
InChIKeyRCTOLZDEFSEMIC-FMQUCBEESA-N
XLogP4.29
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.29
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-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 748793) is 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CCOc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RCTOLZDEFSEMIC-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-24-16-11-9-14(10-12-16)19-20-17-13(2)21-22(18(17)23)15-7-5-4-6-8-15/h4-12,21H,3H2,1-2H3/b20-19+.
What are the key properties of 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 322.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 748793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).