dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate

C43H50BrCs2N6O12+ — CID 157351598

IUPACdicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCC1COC1.CCOC(=O)c1c2ccccc2nn1CC1COC1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CC2COC2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/2C14H16N2O3.C10H10N2O2.C4H7BrO.CH2O3.2Cs/c1-2-19-14(17)13-11-5-3-4-6-12(11)16(15-13)7-10-8-18-9-10;1-2-19-14(17)13-11-5-3-4-6-12(11)15-16(13)7-10-8-18-9-10;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;5-1-4-2-6-3-4;2-1(3)4;;/h2*3-6,10H,2,7-9H2,1H3;3-6H,2H2,1H3,(H,11,12);4H,1-3H2;(H2,2,3,4);;/q;;;;;2*+1/p-1
InChIKeyBHPGCJSYDAONMW-UHFFFAOYSA-M
MW1188.62 g/mol
LogP-0.62
Rot. Bonds11

About dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate

dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate (PubChem CID 157351598) has the molecular formula C43H50BrCs2N6O12+ and a molecular weight of 1188.62 g/mol. Its IUPAC name is dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate.

Molecular Properties

Compound Namedicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
PubChem CID157351598
Molecular FormulaC43H50BrCs2N6O12+
Molecular Weight1188.62 g/mol
Exact Mass1187.08
IUPAC Namedicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCC1COC1.CCOC(=O)c1c2ccccc2nn1CC1COC1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CC2COC2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/2C14H16N2O3.C10H10N2O2.C4H7BrO.CH2O3.2Cs/c1-2-19-14(17)13-11-5-3-4-6-12(11)16(15-13)7-10-8-18-9-10;1-2-19-14(17)13-11-5-3-4-6-12(11)15-16(13)7-10-8-18-9-10;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;5-1-4-2-6-3-4;2-1(3)4;;/h2*3-6,10H,2,7-9H2,1H3;3-6H,2H2,1H3,(H,11,12);4H,1-3H2;(H2,2,3,4);;/q;;;;;2*+1/p-1
InChIKeyBHPGCJSYDAONMW-UHFFFAOYSA-M
XLogP-0.62
TPSA231.27 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.62
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate with MolForge

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Related Compounds

5-fluoro-1-propan-2-ylindazole-3-carboxylic acid;methyl 5-fluoro-1H-indazole-3-carboxylate
CID 69639510
5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate
CID 157372970
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 157394827
dicesium;3-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 157435187
Ethyl 1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylate;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;methane
CID 157544591
dicesium;benzyl 4-(bromomethyl)piperidine-1-carboxylate;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]indazole-3-carboxylate
CID 157709815
dipotassium;2-bromo-N,N-dimethylethanamine;ethyl 1H-indazole-3-carboxylate;hydride;methyl 1-[2-(dimethylamino)ethyl]indazole-3-carboxylate;methyl 2-[2-(dimethylamino)ethyl]indazole-3-carboxylate;oxido formate
CID 157877861
dicesium;2-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 157889611
4-(bromomethyl)benzoyl bromide;tert-butyl 4-(bromomethyl)benzoate;ethyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate;ethyl 5-propyl-1H-pyrazole-3-carboxylate;1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 157898419
dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate
CID 158014406
dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride
CID 158154522
6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate
CID 158164851

Frequently Asked Questions

What is the IUPAC name of dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The IUPAC name of dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate (CID 157351598) is dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate.
What is the SMILES notation for dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The canonical SMILES for dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate is BrCC1COC1.CCOC(=O)c1c2ccccc2nn1CC1COC1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CC2COC2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+].
What is the InChIKey of dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The InChIKey is BHPGCJSYDAONMW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H16N2O3.C10H10N2O2.C4H7BrO.CH2O3.2Cs/c1-2-19-14(17)13-11-5-3-4-6-12(11)16(15-13)7-10-8-18-9-10;1-2-19-14(17)13-11-5-3-4-6-12(11)15-16(13)7-10-8-18-9-10;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;5-1-4-2-6-3-4;2-1(3)4;;/h2*3-6,10H,2,7-9H2,1H3;3-6H,2H2,1H3,(H,11,12);4H,1-3H2;(H2,2,3,4);;/q;;;;;2*+1/p-1.
What are the key properties of dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate has a molecular weight of 1188.62 g/mol, XLogP of -0.62, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate is sourced from PubChem (CID 157351598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).