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

C129H98N14O24 — CID 162086768

IUPAC4-[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
SMILESC=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.COc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3cc(OC)ccc23)cc1.O.O=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc([NH2+][O-])cc3)c3ccccc32)cc1.O=Nc1ccc(-[n+]2[nH]c(-c3ccc(C(=O)O)cc3)c3ccccc32)cc1.[OH-]
InChIInChI=1S/C24H18N2O4.C22H18N2O4.C22H16N2O4.C21H14N2O4.C20H15N3O3.C20H13N3O3.2H2O/c1-2-15-30-24(29)18-9-7-16(8-10-18)22-20-5-3-4-6-21(20)26(25-22)19-13-11-17(12-14-19)23(27)28;1-27-17-9-5-14(6-10-17)21-19-12-11-18(28-2)13-20(19)24(23-21)16-7-3-15(4-8-16)22(25)26;1-28-22(27)16-8-6-14(7-9-16)20-18-4-2-3-5-19(18)24(23-20)17-12-10-15(11-13-17)21(25)26;24-20(25)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)23(22-19)16-11-9-15(10-12-16)21(26)27;24-20(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;24-20(25)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)23(21-19)16-11-9-15(22-26)10-12-16;;/h2-14H,1,15H2,(H,27,28);3-13H,1-2H3,(H,25,26);2-13H,1H3,(H,25,26);1-12H,(H,24,25)(H,26,27);1-12H,22H2,(H,24,25);1-12H,(H,24,25);2*1H2
InChIKeyPNWAJXQZZWBDDP-UHFFFAOYSA-N
MW2228.28 g/mol
LogP23.70
Rot. Bonds27

About 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

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 (PubChem CID 162086768) has the molecular formula C129H98N14O24 and a molecular weight of 2228.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162086768
Molecular FormulaC129H98N14O24
Molecular Weight2228.28 g/mol
Exact Mass2226.69
IUPAC Name4-[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
SMILESC=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.COc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3cc(OC)ccc23)cc1.O.O=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc([NH2+][O-])cc3)c3ccccc32)cc1.O=Nc1ccc(-[n+]2[nH]c(-c3ccc(C(=O)O)cc3)c3ccccc32)cc1.[OH-]
InChIInChI=1S/C24H18N2O4.C22H18N2O4.C22H16N2O4.C21H14N2O4.C20H15N3O3.C20H13N3O3.2H2O/c1-2-15-30-24(29)18-9-7-16(8-10-18)22-20-5-3-4-6-21(20)26(25-22)19-13-11-17(12-14-19)23(27)28;1-27-17-9-5-14(6-10-17)21-19-12-11-18(28-2)13-20(19)24(23-21)16-7-3-15(4-8-16)22(25)26;1-28-22(27)16-8-6-14(7-9-16)20-18-4-2-3-5-19(18)24(23-20)17-12-10-15(11-13-17)21(25)26;24-20(25)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)23(22-19)16-11-9-15(10-12-16)21(26)27;24-20(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;24-20(25)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)23(21-19)16-11-9-15(22-26)10-12-16;;/h2-14H,1,15H2,(H,27,28);3-13H,1-2H3,(H,25,26);2-13H,1H3,(H,25,26);1-12H,(H,24,25)(H,26,27);1-12H,22H2,(H,24,25);1-12H,(H,24,25);2*1H2
InChIKeyPNWAJXQZZWBDDP-UHFFFAOYSA-N
XLogP23.70
TPSA571.53 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002228.28
LogP ≤ 523.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(1-anilinoethenyl)-1H-indazole-5-carboxylic acid;3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid;3-[1-(4-hydroxyanilino)ethenyl]-1H-indazole-5-carboxylic acid;3-[1-(4-methoxyanilino)ethenyl]-1H-indazole-5-carboxylic acid;methyl 3-(1-anilinoethenyl)-1H-indazole-5-carboxylate
CID 157153291
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]-N-hydroxybenzeneamine oxide;4-[6-chloro-3-(4-chlorophenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrophenyl)indazol-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid
CID 158062187
3-(1-chloroethenyl)-1H-indazole-5-carboxylic acid;4-fluoro-N-[1-(5-nitro-1H-indazol-3-yl)ethenyl]aniline;4-methoxy-N-[1-(5-nitro-1H-indazol-3-yl)ethenyl]aniline;4-[1-(5-nitro-1H-indazol-3-yl)ethenylamino]phenol;N-[1-(5-nitro-1H-indazol-3-yl)ethenyl]aniline
CID 159262687
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
benzaldehyde;4-(3-benzoylindazol-1-yl)benzoic acid;ethane;1-ethyl-4-methoxybenzene;1H-indazol-3-yl(phenyl)methanone;1-iodo-4-methylbenzene;methane;[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-phenylmethanol;1-[(4-methoxyphenyl)methyl]-3-methylindazole;3-methyl-2H-indazole
CID 159929353
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-[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 160042586
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]-N-hydroxybenzeneamine oxide;4-[6-chloro-3-(4-chlorophenyl)indazol-1-yl]benzoic acid;4-[3-(4-methoxycarbonylphenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrophenyl)indazol-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid
CID 160955263
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]-N-hydroxybenzeneamine oxide;4-[3-(4-methoxycarbonylphenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrophenyl)indazol-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid
CID 161819672
ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid
CID 162003313
tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate
CID 172989162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 162086768) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.COc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3cc(OC)ccc23)cc1.O.O=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc([NH2+][O-])cc3)c3ccccc32)cc1.O=Nc1ccc(-[n+]2[nH]c(-c3ccc(C(=O)O)cc3)c3ccccc32)cc1.[OH-].
What is the InChIKey of 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?
The InChIKey is PNWAJXQZZWBDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4.C22H18N2O4.C22H16N2O4.C21H14N2O4.C20H15N3O3.C20H13N3O3.2H2O/c1-2-15-30-24(29)18-9-7-16(8-10-18)22-20-5-3-4-6-21(20)26(25-22)19-13-11-17(12-14-19)23(27)28;1-27-17-9-5-14(6-10-17)21-19-12-11-18(28-2)13-20(19)24(23-21)16-7-3-15(4-8-16)22(25)26;1-28-22(27)16-8-6-14(7-9-16)20-18-4-2-3-5-19(18)24(23-20)17-12-10-15(11-13-17)21(25)26;24-20(25)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)23(22-19)16-11-9-15(10-12-16)21(26)27;24-20(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;24-20(25)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)23(21-19)16-11-9-15(22-26)10-12-16;;/h2-14H,1,15H2,(H,27,28);3-13H,1-2H3,(H,25,26);2-13H,1H3,(H,25,26);1-12H,(H,24,25)(H,26,27);1-12H,22H2,(H,24,25);1-12H,(H,24,25);2*1H2.
What are the key properties of 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?
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 has a molecular weight of 2228.28 g/mol, XLogP of 23.70, 27 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162086768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).