ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate

C18H18BrN3O3 — CID 170559507

IUPACethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C)c2ncc(Br)cc12
InChIInChI=1S/C18H18BrN3O3/c1-3-24-17(23)8-12-6-4-5-7-16(12)25-11-15-14-9-13(19)10-20-18(14)22(2)21-15/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyGLPZOWDMDICCEA-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate

ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate (PubChem CID 170559507) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate
PubChem CID170559507
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Nameethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C)c2ncc(Br)cc12
InChIInChI=1S/C18H18BrN3O3/c1-3-24-17(23)8-12-6-4-5-7-16(12)25-11-15-14-9-13(19)10-20-18(14)22(2)21-15/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyGLPZOWDMDICCEA-UHFFFAOYSA-N
XLogP3.42
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(2-Bromophenyl)-7H-pyrazolo[4,3-E][1,2,4]triazolo[1,5-C]pyrimidin-2-YL]methyl (2-methylphenyl) ether
CID 16012936
[7-(2-Bromophenyl)-7H-pyrazolo[4,3-E][1,2,4]triazolo[1,5-C]pyrimidin-2-YL]methyl (2,6-dimethylphenyl) ether
CID 16012934
6-(4-Benzyloxyphenyl)-3-bromo-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15958146
[3-bromo-2-(3-{3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}propoxy)phenyl]acetic acid
CID 69643895
[3-bromo-2-(3-{3-isopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}propoxy)phenyl]acetic acid
CID 69644182
methyl [3-bromo-2-(3-{3-isopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}propoxy)phenyl]acetate
CID 86606351
methyl [3-bromo-2-(3-{3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}propoxy)phenyl]acetate
CID 86606352
Methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 129155385
Methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate
CID 137104324
Ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate
CID 168906035
6-Fluoro-3-(4-fluorophenyl)-4-(2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)chromen-2-one
CID 49761405
6-Fluoro-4-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-phenylchromen-2-one
CID 49761411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate (CID 170559507) is ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C)c2ncc(Br)cc12.
What is the InChIKey of ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate?
The InChIKey is GLPZOWDMDICCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-3-24-17(23)8-12-6-4-5-7-16(12)25-11-15-14-9-13(19)10-20-18(14)22(2)21-15/h4-7,9-10H,3,8,11H2,1-2H3.
What are the key properties of ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate?
ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate has a molecular weight of 404.26 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 170559507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).