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

C31H31Cs2FI2N6O9 — CID 159464702

IUPACdicesium;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
SMILESCCOC(=O)c1n[nH]c2c1C(=O)CCC2.CCOC(=O)c1nn(-c2cc(I)ccn2)c2c1C(=O)CCC2.Fc1cc(I)ccn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C15H14IN3O3.C10H12N2O3.C5H3FIN.CH2O3.2Cs.H/c1-2-22-15(21)14-13-10(4-3-5-11(13)20)19(18-14)12-8-9(16)6-7-17-12;1-2-15-10(14)9-8-6(11-12-9)4-3-5-7(8)13;6-5-3-4(7)1-2-8-5;2-1-4-3;;;/h6-8H,2-5H2,1H3;2-5H2,1H3,(H,11,12);1-3H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyAXJRETBCDUFXTR-UHFFFAOYSA-M
MW1170.24 g/mol
LogP-1.95
Rot. Bonds6

About 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

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 (PubChem CID 159464702) has the molecular formula C31H31Cs2FI2N6O9 and a molecular weight of 1170.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedicesium;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
PubChem CID159464702
Molecular FormulaC31H31Cs2FI2N6O9
Molecular Weight1170.24 g/mol
Exact Mass1169.83
IUPAC Namedicesium;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
SMILESCCOC(=O)c1n[nH]c2c1C(=O)CCC2.CCOC(=O)c1nn(-c2cc(I)ccn2)c2c1C(=O)CCC2.Fc1cc(I)ccn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C15H14IN3O3.C10H12N2O3.C5H3FIN.CH2O3.2Cs.H/c1-2-22-15(21)14-13-10(4-3-5-11(13)20)19(18-14)12-8-9(16)6-7-17-12;1-2-15-10(14)9-8-6(11-12-9)4-3-5-7(8)13;6-5-3-4(7)1-2-8-5;2-1-4-3;;;/h6-8H,2-5H2,1H3;2-5H2,1H3,(H,11,12);1-3H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyAXJRETBCDUFXTR-UHFFFAOYSA-M
XLogP-1.95
TPSA208.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl 4-oxo-5,6-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylate
CID 131456675
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
CID 82590583
ethyl 4-oxo-1,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 141380718
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
1-(2,5-difluorophenyl)-4-oxo-6,7-dihydro-5H-indazole-3-carboxamide
CID 82591104
ethyl 4-(methoxymethyl)-5-oxo-6,7,8,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 54015314
ethyl 4-(aminomethyl)-1-pyridin-2-yl-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 82593396
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 1-(4-methylphenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-4-carboxylate
CID 102367438
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1n[nH]c2c1C(=O)CCC2.CCOC(=O)c1nn(-c2cc(I)ccn2)c2c1C(=O)CCC2.Fc1cc(I)ccn1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of 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?
The InChIKey is AXJRETBCDUFXTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14IN3O3.C10H12N2O3.C5H3FIN.CH2O3.2Cs.H/c1-2-22-15(21)14-13-10(4-3-5-11(13)20)19(18-14)12-8-9(16)6-7-17-12;1-2-15-10(14)9-8-6(11-12-9)4-3-5-7(8)13;6-5-3-4(7)1-2-8-5;2-1-4-3;;;/h6-8H,2-5H2,1H3;2-5H2,1H3,(H,11,12);1-3H;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1170.24 g/mol, XLogP of -1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159464702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).