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

C18H13F3N4O4 — CID 135528858

IUPAC3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1O
InChIInChI=1S/C18H13F3N4O4/c1-9-15(23-22-13-7-2-10(17(28)29)8-14(13)26)16(27)25(24-9)12-5-3-11(4-6-12)18(19,20)21/h2-8,24,26H,1H3,(H,28,29)/b23-22+
InChIKeyBIZNKLLQOFMIRN-GHVJWSGMSA-N
MW406.32 g/mol
LogP4.31
Rot. Bonds4

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

3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 135528858) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID135528858
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1O
InChIInChI=1S/C18H13F3N4O4/c1-9-15(23-22-13-7-2-10(17(28)29)8-14(13)26)16(27)25(24-9)12-5-3-11(4-6-12)18(19,20)21/h2-8,24,26H,1H3,(H,28,29)/b23-22+
InChIKeyBIZNKLLQOFMIRN-GHVJWSGMSA-N
XLogP4.31
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.31
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-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 135528858) is 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid is Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is BIZNKLLQOFMIRN-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c1-9-15(23-22-13-7-2-10(17(28)29)8-14(13)26)16(27)25(24-9)12-5-3-11(4-6-12)18(19,20)21/h2-8,24,26H,1H3,(H,28,29)/b23-22+.
What are the key properties of 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid?
3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 406.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135528858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).