ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C28H29FI2N6O6 — CID 160545584

IUPACethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2c1CCC(O)C2.Fc1cc(I)ccn1.O=C(O)c1nn(-c2cc(I)ccn2)c2c1CCC(O)C2
InChIInChI=1S/C13H12IN3O3.C10H14N2O3.C5H3FIN/c14-7-3-4-15-11(5-7)17-10-6-8(18)1-2-9(10)12(16-17)13(19)20;1-2-15-10(14)9-7-4-3-6(13)5-8(7)11-12-9;6-5-3-4(7)1-2-8-5/h3-5,8,18H,1-2,6H2,(H,19,20);6,13H,2-5H2,1H3,(H,11,12);1-3H
InChIKeyQXJQXNFUCUBALG-UHFFFAOYSA-N
MW818.38 g/mol
LogP3.68
Rot. Bonds4

About ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 160545584) has the molecular formula C28H29FI2N6O6 and a molecular weight of 818.38 g/mol. Its IUPAC name is ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID160545584
Molecular FormulaC28H29FI2N6O6
Molecular Weight818.38 g/mol
Exact Mass818.02
IUPAC Nameethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2c1CCC(O)C2.Fc1cc(I)ccn1.O=C(O)c1nn(-c2cc(I)ccn2)c2c1CCC(O)C2
InChIInChI=1S/C13H12IN3O3.C10H14N2O3.C5H3FIN/c14-7-3-4-15-11(5-7)17-10-6-8(18)1-2-9(10)12(16-17)13(19)20;1-2-15-10(14)9-7-4-3-6(13)5-8(7)11-12-9;6-5-3-4(7)1-2-8-5/h3-5,8,18H,1-2,6H2,(H,19,20);6,13H,2-5H2,1H3,(H,11,12);1-3H
InChIKeyQXJQXNFUCUBALG-UHFFFAOYSA-N
XLogP3.68
TPSA176.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.38
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

dicesium;ethyl 1-(4-iodo-2-pyridinyl)-4-oxo-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindazole-3-carboxylate;2-fluoro-4-iodopyridine;hydride;oxido formate
CID 159464702
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
ethyl (6S)-6-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
CID 26599216
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731721
6-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 83854750
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731720
1-(4-fluoro-3-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 62812686
ethyl (6R)-6-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 163409902
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
ethyl 3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67029412

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 160545584) is ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCOC(=O)c1n[nH]c2c1CCC(O)C2.Fc1cc(I)ccn1.O=C(O)c1nn(-c2cc(I)ccn2)c2c1CCC(O)C2.
What is the InChIKey of ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is QXJQXNFUCUBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3.C10H14N2O3.C5H3FIN/c14-7-3-4-15-11(5-7)17-10-6-8(18)1-2-9(10)12(16-17)13(19)20;1-2-15-10(14)9-7-4-3-6(13)5-8(7)11-12-9;6-5-3-4(7)1-2-8-5/h3-5,8,18H,1-2,6H2,(H,19,20);6,13H,2-5H2,1H3,(H,11,12);1-3H.
What are the key properties of ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 818.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate;2-fluoro-4-iodopyridine;6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 160545584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).