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

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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).