3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid

C14H14BrN3O2 — CID 102767640

IUPAC3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCn3ccnc3C2)c(Br)c1
InChIInChI=1S/C14H14BrN3O2/c15-12-7-10(14(19)20)1-2-11(12)8-17-5-6-18-4-3-16-13(18)9-17/h1-4,7H,5-6,8-9H2,(H,19,20)
InChIKeyDPKZSOCJOAHHGD-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.36
Rot. Bonds3

About 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid

3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid (PubChem CID 102767640) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid
PubChem CID102767640
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCn3ccnc3C2)c(Br)c1
InChIInChI=1S/C14H14BrN3O2/c15-12-7-10(14(19)20)1-2-11(12)8-17-5-6-18-4-3-16-13(18)9-17/h1-4,7H,5-6,8-9H2,(H,19,20)
InChIKeyDPKZSOCJOAHHGD-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid (CID 102767640) is 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCn3ccnc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid?
The InChIKey is DPKZSOCJOAHHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c15-12-7-10(14(19)20)1-2-11(12)8-17-5-6-18-4-3-16-13(18)9-17/h1-4,7H,5-6,8-9H2,(H,19,20).
What are the key properties of 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid?
3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid has a molecular weight of 336.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzoic acid is sourced from PubChem (CID 102767640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).