4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid

C19H20N4O3 — CID 57403086

IUPAC4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C19H20N4O3/c24-18(25)14-8-6-13(7-9-14)15-10-20-16-17(21-15)23(19(26)22-16)11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,24,25)(H,20,22,26)
InChIKeyLQYQBSQPJJZUBK-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.07
Rot. Bonds4

About 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid

4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid (PubChem CID 57403086) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid
PubChem CID57403086
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C19H20N4O3/c24-18(25)14-8-6-13(7-9-14)15-10-20-16-17(21-15)23(19(26)22-16)11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,24,25)(H,20,22,26)
InChIKeyLQYQBSQPJJZUBK-UHFFFAOYSA-N
XLogP3.07
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The IUPAC name of 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid (CID 57403086) is 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1.
What is the InChIKey of 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The InChIKey is LQYQBSQPJJZUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-18(25)14-8-6-13(7-9-14)15-10-20-16-17(21-15)23(19(26)22-16)11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,24,25)(H,20,22,26).
What are the key properties of 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoic acid is sourced from PubChem (CID 57403086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).