5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid

C18H16N4O4 — CID 171351600

IUPAC5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid
SMILESCc1c(/N=N/c2ccc(O)c(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16N4O4/c1-11-16(17(24)22(21(11)2)13-6-4-3-5-7-13)20-19-12-8-9-15(23)14(10-12)18(25)26/h3-10,23H,1-2H3,(H,25,26)/b20-19+
InChIKeyRYTGRODONOBNEP-FMQUCBEESA-N
MW352.35 g/mol
LogP3.30
Rot. Bonds4

About 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid

5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid (PubChem CID 171351600) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid
PubChem CID171351600
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid
SMILESCc1c(/N=N/c2ccc(O)c(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16N4O4/c1-11-16(17(24)22(21(11)2)13-6-4-3-5-7-13)20-19-12-8-9-15(23)14(10-12)18(25)26/h3-10,23H,1-2H3,(H,25,26)/b20-19+
InChIKeyRYTGRODONOBNEP-FMQUCBEESA-N
XLogP3.30
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid (CID 171351600) is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid is Cc1c(/N=N/c2ccc(O)c(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid?
The InChIKey is RYTGRODONOBNEP-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11-16(17(24)22(21(11)2)13-6-4-3-5-7-13)20-19-12-8-9-15(23)14(10-12)18(25)26/h3-10,23H,1-2H3,(H,25,26)/b20-19+.
What are the key properties of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid?
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid has a molecular weight of 352.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 171351600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).