methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate

C17H17BrN4O4 — CID 122603314

IUPACmethyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1(c2cc(C(=O)OC)cn3c(Br)cnc23)C=C(CC)N=N1
InChIInChI=1S/C17H17BrN4O4/c1-4-11-7-17(21-20-11,16(24)26-5-2)12-6-10(15(23)25-3)9-22-13(18)8-19-14(12)22/h6-9H,4-5H2,1-3H3
InChIKeyJHHQGRRQYOEYLQ-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 122603314) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID122603314
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Namemethyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1(c2cc(C(=O)OC)cn3c(Br)cnc23)C=C(CC)N=N1
InChIInChI=1S/C17H17BrN4O4/c1-4-11-7-17(21-20-11,16(24)26-5-2)12-6-10(15(23)25-3)9-22-13(18)8-19-14(12)22/h6-9H,4-5H2,1-3H3
InChIKeyJHHQGRRQYOEYLQ-UHFFFAOYSA-N
XLogP3.40
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate (CID 122603314) is methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate is CCOC(=O)C1(c2cc(C(=O)OC)cn3c(Br)cnc23)C=C(CC)N=N1.
What is the InChIKey of methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is JHHQGRRQYOEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-4-11-7-17(21-20-11,16(24)26-5-2)12-6-10(15(23)25-3)9-22-13(18)8-19-14(12)22/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 421.25 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-8-(3-ethoxycarbonyl-5-ethylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 122603314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).