4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H19N5O — CID 3118906

IUPAC4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(N)ccc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H19N5O/c1-12-11-14(19)9-10-16(12)20-21-17-13(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-11H,19H2,1-3H3/b21-20+
InChIKeyHRELIOJXTHLJEH-QZQOTICOSA-N
MW321.38 g/mol
LogP3.79
Rot. Bonds3

About 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3118906) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3118906
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(N)ccc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H19N5O/c1-12-11-14(19)9-10-16(12)20-21-17-13(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-11H,19H2,1-3H3/b21-20+
InChIKeyHRELIOJXTHLJEH-QZQOTICOSA-N
XLogP3.79
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3118906) is 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(N)ccc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HRELIOJXTHLJEH-QZQOTICOSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-11-14(19)9-10-16(12)20-21-17-13(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-11H,19H2,1-3H3/b21-20+.
What are the key properties of 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 321.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3118906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).