4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

C22H21FN4O4 — CID 136595982

IUPAC4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(/C=C/c2cccc(F)c2)c1O
InChIInChI=1S/C22H21FN4O4/c1-14-20(22(31)27(26-14)12-4-9-19(28)29)25-24-18-8-3-6-16(21(18)30)11-10-15-5-2-7-17(23)13-15/h2-3,5-8,10-11,13,26,30H,4,9,12H2,1H3,(H,28,29)/b11-10+,25-24+
InChIKeyKYCLWFQFJANKJE-JXQVDKLLSA-N
MW424.43 g/mol
LogP4.78
Rot. Bonds8

About 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (PubChem CID 136595982) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
PubChem CID136595982
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(/C=C/c2cccc(F)c2)c1O
InChIInChI=1S/C22H21FN4O4/c1-14-20(22(31)27(26-14)12-4-9-19(28)29)25-24-18-8-3-6-16(21(18)30)11-10-15-5-2-7-17(23)13-15/h2-3,5-8,10-11,13,26,30H,4,9,12H2,1H3,(H,28,29)/b11-10+,25-24+
InChIKeyKYCLWFQFJANKJE-JXQVDKLLSA-N
XLogP4.78
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.78
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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
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-[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
3-[3-[[2-(4,4-difluorocyclohexyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
CID 136398696
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]cyclohexane-1-carboxylic acid
CID 136398698
3-[3-[[2-(4-fluoro-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
CID 136398701
4-[4-[[2-hydroxy-3-[2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
CID 136595958
3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 136595964
3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 136595978
4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
CID 136595980

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (CID 136595982) is 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is Cc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(/C=C/c2cccc(F)c2)c1O.
What is the InChIKey of 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The InChIKey is KYCLWFQFJANKJE-JXQVDKLLSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-14-20(22(31)27(26-14)12-4-9-19(28)29)25-24-18-8-3-6-16(21(18)30)11-10-15-5-2-7-17(23)13-15/h2-3,5-8,10-11,13,26,30H,4,9,12H2,1H3,(H,28,29)/b11-10+,25-24+.
What are the key properties of 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid has a molecular weight of 424.43 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(E)-2-(3-fluorophenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is sourced from PubChem (CID 136595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).