[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium

C20H15N3O3 — CID 59960131

IUPAC[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium
SMILESO=C(O)c1ccc(-n2nc(-c3ccc([NH2+][O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C20H15N3O3/c24-20(25)14-7-11-16(12-8-14)23-18-4-2-1-3-17(18)19(21-23)13-5-9-15(22-26)10-6-13/h1-12H,22H2,(H,24,25)
InChIKeyCNKULHUYRGGSIW-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.08
Rot. Bonds4

About [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium

[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium (PubChem CID 59960131) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium.

Molecular Properties

Compound Name[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium
PubChem CID59960131
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium
SMILESO=C(O)c1ccc(-n2nc(-c3ccc([NH2+][O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C20H15N3O3/c24-20(25)14-7-11-16(12-8-14)23-18-4-2-1-3-17(18)19(21-23)13-5-9-15(22-26)10-6-13/h1-12H,22H2,(H,24,25)
InChIKeyCNKULHUYRGGSIW-UHFFFAOYSA-N
XLogP3.08
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-carbamoylphenyl)indazol-3-yl]benzoic acid
CID 22012959
4-[3-[4-(hydroxyamino)phenyl]indazol-1-yl]benzoic acid
CID 91487700
4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
CID 16772339
4-(3-cyanoindazol-1-yl)benzoic acid
CID 16678790
3-(4-chlorophenyl)-1-phenylindazole
CID 102190683
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
3-phenyl-1-[4-(trifluoromethyl)phenyl]indazole
CID 102441291
4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)benzoic acid
CID 145013429
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
4-(1-phenylindazol-3-yl)benzonitrile
CID 57379769
4-[3-(4-carbamoylphenyl)indazol-1-yl]benzoic acid;4-[1-(4-carboxyphenyl)indazol-3-yl]benzoic acid;[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium;4-[3-(4-methoxycarbonylphenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrosophenyl)-2H-indazol-1-ium-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;hydroxide;hydrate
CID 159524346
4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 102372524

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium?
The IUPAC name of [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium (CID 59960131) is [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium.
What is the SMILES notation for [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium?
The canonical SMILES for [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium is O=C(O)c1ccc(-n2nc(-c3ccc([NH2+][O-])cc3)c3ccccc32)cc1.
What is the InChIKey of [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium?
The InChIKey is CNKULHUYRGGSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-20(25)14-7-11-16(12-8-14)23-18-4-2-1-3-17(18)19(21-23)13-5-9-15(22-26)10-6-13/h1-12H,22H2,(H,24,25).
What are the key properties of [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium?
[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium has a molecular weight of 345.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium is sourced from PubChem (CID 59960131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).