[3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium

C26H21FN4O5 — CID 137067956

IUPAC[3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=[N+](\[O-])c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H21FN4O5/c1-14-23(25(33)30(28-14)20-9-8-15-4-2-5-16(15)11-20)29-31(36)22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35/h3,6-13,28,32H,2,4-5H2,1H3,(H,34,35)/b31-29-
InChIKeyIQFMGWRIRKNKDI-YCNYHXFESA-N
MW488.48 g/mol
LogP5.10
Rot. Bonds5

About [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium

[3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium (PubChem CID 137067956) has the molecular formula C26H21FN4O5 and a molecular weight of 488.48 g/mol. Its IUPAC name is [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium.

Molecular Properties

Compound Name[3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium
PubChem CID137067956
Molecular FormulaC26H21FN4O5
Molecular Weight488.48 g/mol
Exact Mass488.15
IUPAC Name[3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=[N+](\[O-])c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H21FN4O5/c1-14-23(25(33)30(28-14)20-9-8-15-4-2-5-16(15)11-20)29-31(36)22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35/h3,6-13,28,32H,2,4-5H2,1H3,(H,34,35)/b31-29-
InChIKeyIQFMGWRIRKNKDI-YCNYHXFESA-N
XLogP5.10
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 55.10
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium?
The IUPAC name of [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium (CID 137067956) is [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium.
What is the SMILES notation for [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium?
The canonical SMILES for [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium is Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=[N+](\[O-])c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium?
The InChIKey is IQFMGWRIRKNKDI-YCNYHXFESA-N. The full InChI is InChI=1S/C26H21FN4O5/c1-14-23(25(33)30(28-14)20-9-8-15-4-2-5-16(15)11-20)29-31(36)22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35/h3,6-13,28,32H,2,4-5H2,1H3,(H,34,35)/b31-29-.
What are the key properties of [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium?
[3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium has a molecular weight of 488.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carboxyphenyl)-5-fluoro-2-hydroxyphenyl]-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]imino]-oxidoazanium is sourced from PubChem (CID 137067956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).