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

C17H14N4O3 — CID 166597262

IUPAC4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESCn1[nH]c(-c2ccccc2)c(/N=N/c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C17H14N4O3/c1-21-16(22)15(14(20-21)11-5-3-2-4-6-11)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,20H,1H3,(H,23,24)/b19-18+
InChIKeyDVSYDDMBBGUAFQ-VHEBQXMUSA-N
MW322.32 g/mol
LogP3.49
Rot. Bonds4

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

4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid (PubChem CID 166597262) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
PubChem CID166597262
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESCn1[nH]c(-c2ccccc2)c(/N=N/c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C17H14N4O3/c1-21-16(22)15(14(20-21)11-5-3-2-4-6-11)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,20H,1H3,(H,23,24)/b19-18+
InChIKeyDVSYDDMBBGUAFQ-VHEBQXMUSA-N
XLogP3.49
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 ≤ 53.49
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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Related Compounds

4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea
CID 135888497
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
5-amino-2-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 1494897
4-phenyldiazenylbenzoic acid
CID 15276
N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
CID 1103535
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one
CID 136625886
4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 142488266
2,4-dimethyl-5-phenyl-1H-pyrazol-3-one
CID 10899399
3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 135645862

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid (CID 166597262) is 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid is Cn1[nH]c(-c2ccccc2)c(/N=N/c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The InChIKey is DVSYDDMBBGUAFQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-21-16(22)15(14(20-21)11-5-3-2-4-6-11)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-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid is sourced from PubChem (CID 166597262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).