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

C27H26N4O4 — CID 135803963

IUPAC3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C27H26N4O4/c1-16-23(25(33)31(30-16)20-13-11-19(12-14-20)27(2,3)4)29-28-22-10-6-9-21(24(22)32)17-7-5-8-18(15-17)26(34)35/h5-15,30,32H,1-4H3,(H,34,35)/b29-28+
InChIKeyAALUQFJHCRKWNC-ZQHSETAFSA-N
MW470.53 g/mol
LogP6.26
Rot. Bonds5

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

3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135803963) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135803963
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C27H26N4O4/c1-16-23(25(33)31(30-16)20-13-11-19(12-14-20)27(2,3)4)29-28-22-10-6-9-21(24(22)32)17-7-5-8-18(15-17)26(34)35/h5-15,30,32H,1-4H3,(H,34,35)/b29-28+
InChIKeyAALUQFJHCRKWNC-ZQHSETAFSA-N
XLogP6.26
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135803963) is 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is AALUQFJHCRKWNC-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-16-23(25(33)31(30-16)20-13-11-19(12-14-20)27(2,3)4)29-28-22-10-6-9-21(24(22)32)17-7-5-8-18(15-17)26(34)35/h5-15,30,32H,1-4H3,(H,34,35)/b29-28+.
What are the key properties of 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135803963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).