3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid

C27H25FN4O4 — CID 136508433

IUPAC3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4cccc(CCC(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C27H25FN4O4/c1-15-7-9-21(11-16(15)2)32-27(36)25(17(3)31-32)30-29-23-14-20(28)13-22(26(23)35)19-6-4-5-18(12-19)8-10-24(33)34/h4-7,9,11-14,31,35H,8,10H2,1-3H3,(H,33,34)/b30-29+
InChIKeyWTQSTHSWVQDORP-QVIHXGFCSA-N
MW488.52 g/mol
LogP6.04
Rot. Bonds7

About 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid

3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid (PubChem CID 136508433) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
PubChem CID136508433
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4cccc(CCC(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C27H25FN4O4/c1-15-7-9-21(11-16(15)2)32-27(36)25(17(3)31-32)30-29-23-14-20(28)13-22(26(23)35)19-6-4-5-18(12-19)8-10-24(33)34/h4-7,9,11-14,31,35H,8,10H2,1-3H3,(H,33,34)/b30-29+
InChIKeyWTQSTHSWVQDORP-QVIHXGFCSA-N
XLogP6.04
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.04
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-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid (CID 136508433) is 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4cccc(CCC(=O)O)c4)c3O)c2=O)cc1C.
What is the InChIKey of 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?
The InChIKey is WTQSTHSWVQDORP-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-15-7-9-21(11-16(15)2)32-27(36)25(17(3)31-32)30-29-23-14-20(28)13-22(26(23)35)19-6-4-5-18(12-19)8-10-24(33)34/h4-7,9,11-14,31,35H,8,10H2,1-3H3,(H,33,34)/b30-29+.
What are the key properties of 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?
3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid has a molecular weight of 488.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid is sourced from PubChem (CID 136508433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).