2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid

C17H14N4O3 — CID 3108446

IUPAC2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2ccccc2C(=O)O)C(=O)C1/N=N/c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-11-15(19-18-12-7-3-2-4-8-12)16(22)21(20-11)14-10-6-5-9-13(14)17(23)24/h2-10,15H,1H3,(H,23,24)/b19-18+
InChIKeyOGFXKWDLRDEHMI-VHEBQXMUSA-N
MW322.32 g/mol
LogP3.26
Rot. Bonds4

About 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid

2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid (PubChem CID 3108446) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid
PubChem CID3108446
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2ccccc2C(=O)O)C(=O)C1/N=N/c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-11-15(19-18-12-7-3-2-4-8-12)16(22)21(20-11)14-10-6-5-9-13(14)17(23)24/h2-10,15H,1H3,(H,23,24)/b19-18+
InChIKeyOGFXKWDLRDEHMI-VHEBQXMUSA-N
XLogP3.26
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.26
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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Related Compounds

o-(5-Hydroxy-3-methyl-1-phenyl-4-pyrazolylazo)benzoic acid
CID 162386
Benzoic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-, strontium salt (1:1)
CID 13007014
2-(N-Benzylacetamido)benzoic acid
CID 2311628
4-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)benzoic acid
CID 35686
2-[(4H-pyrazol-3-ylcarbonyl)amino]benzoic acid
CID 709047
Disodium 2-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)azo)benzoate
CID 93027
Benzoic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-, ethyl ester
CID 28148
3-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid
CID 767610
2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoic acid
CID 102900
2-(3-Methyl-5-oxo-1-thiocarbamoyl-4,5-dihydro-1H-pyrazol-4-ylazo)-benzoic acid
CID 3103954
3-[3-methyl-5-oxo-4-(3-phenyl-2-propen-1-ylidene)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5733483
2-(4-Methyl-1-oxo-2(1H)-phthalazinyl)benzoic acid
CID 678291

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid?
The IUPAC name of 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid (CID 3108446) is 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid is CC1=NN(c2ccccc2C(=O)O)C(=O)C1/N=N/c1ccccc1.
What is the InChIKey of 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid?
The InChIKey is OGFXKWDLRDEHMI-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-15(19-18-12-7-3-2-4-8-12)16(22)21(20-11)14-10-6-5-9-13(14)17(23)24/h2-10,15H,1H3,(H,23,24)/b19-18+.
What are the key properties of 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid?
2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 3108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).