4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid

C17H14N4O3 — CID 748785

IUPAC4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N4O3/c1-11-15(16(22)21(20-11)14-5-3-2-4-6-14)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,20H,1H3,(H,23,24)/b19-18+
InChIKeyAUDGVCULJUKVBZ-VHEBQXMUSA-N
MW322.32 g/mol
LogP3.59
Rot. Bonds4

About 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid

4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid (PubChem CID 748785) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
PubChem CID748785
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N4O3/c1-11-15(16(22)21(20-11)14-5-3-2-4-6-14)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,20H,1H3,(H,23,24)/b19-18+
InChIKeyAUDGVCULJUKVBZ-VHEBQXMUSA-N
XLogP3.59
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid (CID 748785) is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The InChIKey is AUDGVCULJUKVBZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-15(16(22)21(20-11)14-5-3-2-4-6-14)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,20H,1H3,(H,23,24)/b19-18+.
What are the key properties of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid is sourced from PubChem (CID 748785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).