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

C23H23F3N4O4 — CID 136595958

IUPAC4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(CCc2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C23H23F3N4O4/c1-14-20(22(34)30(29-14)13-5-10-19(31)32)28-27-18-9-4-7-16(21(18)33)12-11-15-6-2-3-8-17(15)23(24,25)26/h2-4,6-9,29,33H,5,10-13H2,1H3,(H,31,32)/b28-27+
InChIKeyZTIJUIGQNWEDPL-BYYHNAKLSA-N
MW476.46 g/mol
LogP5.27
Rot. Bonds9

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

4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (PubChem CID 136595958) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
PubChem CID136595958
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(CCc2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C23H23F3N4O4/c1-14-20(22(34)30(29-14)13-5-10-19(31)32)28-27-18-9-4-7-16(21(18)33)12-11-15-6-2-3-8-17(15)23(24,25)26/h2-4,6-9,29,33H,5,10-13H2,1H3,(H,31,32)/b28-27+
InChIKeyZTIJUIGQNWEDPL-BYYHNAKLSA-N
XLogP5.27
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.27
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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Related Compounds

3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135430901
2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
CID 135489568
3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135703392
4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
CID 135796799
3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135922983
2-[4-[2-hydroxy-3-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]piperidin-1-yl]acetic acid
CID 136338822
2-(3,4-dimethylphenyl)-4-[[2-hydroxy-3-[3-(2,2,2-trifluoroethylamino)cyclohexyl]phenyl]diazenyl]-5-methyl-1H-pyrazol-3-one
CID 136398591
2-[4-[3-[[2-(4-fluoro-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]piperidin-1-yl]acetic acid
CID 136398593
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]cyclohexane-1-carboxylic acid
CID 136398602
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]cyclohexane-1-carboxylic acid
CID 136398645
2-(3,4-dimethylphenyl)-4-[[2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]diazenyl]-5-methyl-1H-pyrazol-3-one
CID 136398666
3-[3-[[2-(4,4-difluorocyclohexyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
CID 136398696

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (CID 136595958) is 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is Cc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(CCc2ccccc2C(F)(F)F)c1O.
What is the InChIKey of 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The InChIKey is ZTIJUIGQNWEDPL-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-14-20(22(34)30(29-14)13-5-10-19(31)32)28-27-18-9-4-7-16(21(18)33)12-11-15-6-2-3-8-17(15)23(24,25)26/h2-4,6-9,29,33H,5,10-13H2,1H3,(H,31,32)/b28-27+.
What are the key properties of 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid has a molecular weight of 476.46 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is sourced from PubChem (CID 136595958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).