6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid

C26H24ClN5O4 — CID 135452902

IUPAC6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid
SMILESCc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1cc(Cl)cc(-c2cccc(C(=O)O)n2)c1O
InChIInChI=1S/C26H24ClN5O4/c1-14-22(24(34)32(31-14)17-10-8-15(9-11-17)26(2,3)4)30-29-21-13-16(27)12-18(23(21)33)19-6-5-7-20(28-19)25(35)36/h5-13,31,33H,1-4H3,(H,35,36)/b30-29+
InChIKeyYDSBSSGPLXJZQF-QVIHXGFCSA-N
MW505.96 g/mol
LogP6.31
Rot. Bonds5

About 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid

6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid (PubChem CID 135452902) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid
PubChem CID135452902
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC Name6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid
SMILESCc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1cc(Cl)cc(-c2cccc(C(=O)O)n2)c1O
InChIInChI=1S/C26H24ClN5O4/c1-14-22(24(34)32(31-14)17-10-8-15(9-11-17)26(2,3)4)30-29-21-13-16(27)12-18(23(21)33)19-6-5-7-20(28-19)25(35)36/h5-13,31,33H,1-4H3,(H,35,36)/b30-29+
InChIKeyYDSBSSGPLXJZQF-QVIHXGFCSA-N
XLogP6.31
TPSA132.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 56.31
H-Bond Donors ≤ 53
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 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid (CID 135452902) is 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid is Cc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1cc(Cl)cc(-c2cccc(C(=O)O)n2)c1O.
What is the InChIKey of 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid?
The InChIKey is YDSBSSGPLXJZQF-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-14-22(24(34)32(31-14)17-10-8-15(9-11-17)26(2,3)4)30-29-21-13-16(27)12-18(23(21)33)19-6-5-7-20(28-19)25(35)36/h5-13,31,33H,1-4H3,(H,35,36)/b30-29+.
What are the key properties of 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid?
6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid has a molecular weight of 505.96 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-chloro-2-hydroxyphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 135452902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).