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

C24H17F3N4O4 — CID 135430901

IUPAC3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C24H17F3N4O4/c1-13-20(22(33)31(30-13)17-10-8-16(9-11-17)24(25,26)27)29-28-19-7-3-6-18(21(19)32)14-4-2-5-15(12-14)23(34)35/h2-12,30,32H,1H3,(H,34,35)/b29-28+
InChIKeyWKPLMTAUCUQZGX-ZQHSETAFSA-N
MW482.42 g/mol
LogP5.98
Rot. Bonds5

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

3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135430901) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID135430901
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Name3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C24H17F3N4O4/c1-13-20(22(33)31(30-13)17-10-8-16(9-11-17)24(25,26)27)29-28-19-7-3-6-18(21(19)32)14-4-2-5-15(12-14)23(34)35/h2-12,30,32H,1H3,(H,34,35)/b29-28+
InChIKeyWKPLMTAUCUQZGX-ZQHSETAFSA-N
XLogP5.98
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 55.98
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-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 135430901) is 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is WKPLMTAUCUQZGX-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c1-13-20(22(33)31(30-13)17-10-8-16(9-11-17)24(25,26)27)29-28-19-7-3-6-18(21(19)32)14-4-2-5-15(12-14)23(34)35/h2-12,30,32H,1H3,(H,34,35)/b29-28+.
What are the key properties of 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 482.42 g/mol, XLogP of 5.98, 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-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135430901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).