3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

C24H16F4N4O4 — CID 135922997

IUPAC3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCc1[nH]n(-c2c(F)c(F)c(C)c(F)c2F)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C24H16F4N4O4/c1-10-16(25)18(27)21(19(28)17(10)26)32-23(34)20(11(2)31-32)30-29-15-8-4-7-14(22(15)33)12-5-3-6-13(9-12)24(35)36/h3-9,31,33H,1-2H3,(H,35,36)/b30-29+
InChIKeyYQDQNJNXGNUZCV-QVIHXGFCSA-N
MW500.41 g/mol
LogP5.83
Rot. Bonds5

About 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135922997) has the molecular formula C24H16F4N4O4 and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID135922997
Molecular FormulaC24H16F4N4O4
Molecular Weight500.41 g/mol
Exact Mass500.11
IUPAC Name3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCc1[nH]n(-c2c(F)c(F)c(C)c(F)c2F)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C24H16F4N4O4/c1-10-16(25)18(27)21(19(28)17(10)26)32-23(34)20(11(2)31-32)30-29-15-8-4-7-14(22(15)33)12-5-3-6-13(9-12)24(35)36/h3-9,31,33H,1-2H3,(H,35,36)/b30-29+
InChIKeyYQDQNJNXGNUZCV-QVIHXGFCSA-N
XLogP5.83
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 55.83
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 135922997) is 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is Cc1[nH]n(-c2c(F)c(F)c(C)c(F)c2F)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is YQDQNJNXGNUZCV-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H16F4N4O4/c1-10-16(25)18(27)21(19(28)17(10)26)32-23(34)20(11(2)31-32)30-29-15-8-4-7-14(22(15)33)12-5-3-6-13(9-12)24(35)36/h3-9,31,33H,1-2H3,(H,35,36)/b30-29+.
What are the key properties of 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 500.41 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135922997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).