methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate

C17H14BrN5O3 — CID 59620049

IUPACmethyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)c(C)n1
InChIInChI=1S/C17H14BrN5O3/c1-9-14(7-22(21-9)8-15(24)26-2)23-16-11-5-10(18)3-4-12(11)19-6-13(16)20-17(23)25/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyVXBJOLFSZZMNKP-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate

methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate (PubChem CID 59620049) has the molecular formula C17H14BrN5O3 and a molecular weight of 416.24 g/mol. Its IUPAC name is methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate
PubChem CID59620049
Molecular FormulaC17H14BrN5O3
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC Namemethyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)c(C)n1
InChIInChI=1S/C17H14BrN5O3/c1-9-14(7-22(21-9)8-15(24)26-2)23-16-11-5-10(18)3-4-12(11)19-6-13(16)20-17(23)25/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyVXBJOLFSZZMNKP-UHFFFAOYSA-N
XLogP2.31
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate
CID 175432642
Ethyl 2-{8-bromo-3-phenyl-1H-pyrazolo[4,3-C]quinolin-1-YL}acetate
CID 20852725
8-Bromo-1-{1-[2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-3,5-dimethyl-1H-pyrazol-4-yl}-3-methyl-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619633
8-Bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
CID 59619659
8-bromo-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-methyl-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619675
8-bromo-1-(1,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619682
8-Bromo-1-(2-ethylpyrazol-3-yl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619705
8-bromo-1-(2,5-dimethyl-2H-pyrazol-3-yl)-3-methyl-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619709
8-bromo-1-(3-chloro-1-methyl-1H-pyrazol-4-yl)-3-methyl-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619725
8-bromo-3-methyl-1-{3-methyl-1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-1H-pyrazol-4-yl}-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619729
8-Bromo-1-(1,3-dimethyl-1H-pyrazol-4-yl)-3-methyl-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 59619739
[4-(8-Bromo-2-oxo-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-3-methyl-pyrazol-1-yl]-acetic acid
CID 59619756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate (CID 59620049) is methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate is COC(=O)Cn1cc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)c(C)n1.
What is the InChIKey of methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate?
The InChIKey is VXBJOLFSZZMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3/c1-9-14(7-22(21-9)8-15(24)26-2)23-16-11-5-10(18)3-4-12(11)19-6-13(16)20-17(23)25/h3-7H,8H2,1-2H3,(H,20,25).
What are the key properties of methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate?
methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate has a molecular weight of 416.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 59620049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).