ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid

C34H36BBrN6O6 — CID 159396745

IUPACethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid
SMILESCCOC(=O)c1ccc2c(c1)c(-c1ccnc(C)c1)nn2C.CCOC(=O)c1ccc2c(c1)c(Br)nn2C.Cc1cc(B(O)O)ccn1
InChIInChI=1S/C17H17N3O2.C11H11BrN2O2.C6H8BNO2/c1-4-22-17(21)13-5-6-15-14(10-13)16(19-20(15)3)12-7-8-18-11(2)9-12;1-3-16-11(15)7-4-5-9-8(6-7)10(12)13-14(9)2;1-5-4-6(7(9)10)2-3-8-5/h5-10H,4H2,1-3H3;4-6H,3H2,1-2H3;2-4,9-10H,1H3
InChIKeyLMUYLHCRYXKFRC-UHFFFAOYSA-N
MW715.41 g/mol
LogP4.70
Rot. Bonds6

About ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid

ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid (PubChem CID 159396745) has the molecular formula C34H36BBrN6O6 and a molecular weight of 715.41 g/mol. Its IUPAC name is ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid.

Molecular Properties

Compound Nameethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid
PubChem CID159396745
Molecular FormulaC34H36BBrN6O6
Molecular Weight715.41 g/mol
Exact Mass714.20
IUPAC Nameethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid
SMILESCCOC(=O)c1ccc2c(c1)c(-c1ccnc(C)c1)nn2C.CCOC(=O)c1ccc2c(c1)c(Br)nn2C.Cc1cc(B(O)O)ccn1
InChIInChI=1S/C17H17N3O2.C11H11BrN2O2.C6H8BNO2/c1-4-22-17(21)13-5-6-15-14(10-13)16(19-20(15)3)12-7-8-18-11(2)9-12;1-3-16-11(15)7-4-5-9-8(6-7)10(12)13-14(9)2;1-5-4-6(7(9)10)2-3-8-5/h5-10H,4H2,1-3H3;4-6H,3H2,1-2H3;2-4,9-10H,1H3
InChIKeyLMUYLHCRYXKFRC-UHFFFAOYSA-N
XLogP4.70
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxylate
CID 24776250
US10696655, Example 28
CID 132181410
ethyl 1,3-diphenyl-1H-pyrazolo[4,3-c]quinoline-8-carboxylate
CID 6621852
ethyl 1-(3-fluorophenyl)-3-phenyl-1H-pyrazolo[4,3-c]quinoline-8-carboxylate
CID 20852495
ethyl 1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinoline-8-carboxylate
CID 20852603
methyl 6-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carboxylate
CID 59797024
6-Fluoro-3-[(E)-2-(pyridin-3-yl)-vinyl]-1-trityl-1H-indazole-5-carboxylic Acid Methyl Ester
CID 68930192
Methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate
CID 68930195
Ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 166720386
Methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167674204
Methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167688787
ethyl 1-(2-ethoxy-2-oxoethyl)-3-phenyl-1H-pyrazolo[4,3-c]quinoline-8-carboxylate
CID 20852508

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid?
The IUPAC name of ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid (CID 159396745) is ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid.
What is the SMILES notation for ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid?
The canonical SMILES for ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid is CCOC(=O)c1ccc2c(c1)c(-c1ccnc(C)c1)nn2C.CCOC(=O)c1ccc2c(c1)c(Br)nn2C.Cc1cc(B(O)O)ccn1.
What is the InChIKey of ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid?
The InChIKey is LMUYLHCRYXKFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C11H11BrN2O2.C6H8BNO2/c1-4-22-17(21)13-5-6-15-14(10-13)16(19-20(15)3)12-7-8-18-11(2)9-12;1-3-16-11(15)7-4-5-9-8(6-7)10(12)13-14(9)2;1-5-4-6(7(9)10)2-3-8-5/h5-10H,4H2,1-3H3;4-6H,3H2,1-2H3;2-4,9-10H,1H3.
What are the key properties of ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid?
ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid has a molecular weight of 715.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-methylindazole-5-carboxylate;ethyl 1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylate;(2-methyl-4-pyridinyl)boronic acid is sourced from PubChem (CID 159396745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).