4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C16H16N4O — CID 155460008

IUPAC4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/C1=CC=CCC1
InChIInChI=1S/C16H16N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-4,6-8,10-11,19H,5,9H2,1H3/b18-17+
InChIKeyVYMXWZJELSUDMJ-ISLYRVAYSA-N
MW280.33 g/mol
LogP3.79
Rot. Bonds3

About 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 155460008) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID155460008
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/C1=CC=CCC1
InChIInChI=1S/C16H16N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-4,6-8,10-11,19H,5,9H2,1H3/b18-17+
InChIKeyVYMXWZJELSUDMJ-ISLYRVAYSA-N
XLogP3.79
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 155460008) is 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/C1=CC=CCC1.
What is the InChIKey of 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VYMXWZJELSUDMJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-4,6-8,10-11,19H,5,9H2,1H3/b18-17+.
What are the key properties of 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3-dien-1-yldiazenyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 155460008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).