(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one

C13H16BrN3O — CID 99797932

IUPAC(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCn2c(Br)cnc2C1)C1CC1
InChIInChI=1S/C13H16BrN3O/c1-9(10-2-3-10)6-13(18)16-4-5-17-11(14)7-15-12(17)8-16/h6-7,10H,2-5,8H2,1H3/b9-6+
InChIKeyIQSBJTJEAOFFGJ-RMKNXTFCSA-N
MW310.20 g/mol
LogP2.34
Rot. Bonds2

About (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one

(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one (PubChem CID 99797932) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one
PubChem CID99797932
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCn2c(Br)cnc2C1)C1CC1
InChIInChI=1S/C13H16BrN3O/c1-9(10-2-3-10)6-13(18)16-4-5-17-11(14)7-15-12(17)8-16/h6-7,10H,2-5,8H2,1H3/b9-6+
InChIKeyIQSBJTJEAOFFGJ-RMKNXTFCSA-N
XLogP2.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one?
The IUPAC name of (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one (CID 99797932) is (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one is C/C(=C\C(=O)N1CCn2c(Br)cnc2C1)C1CC1.
What is the InChIKey of (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one?
The InChIKey is IQSBJTJEAOFFGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(10-2-3-10)6-13(18)16-4-5-17-11(14)7-15-12(17)8-16/h6-7,10H,2-5,8H2,1H3/b9-6+.
What are the key properties of (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one?
(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one has a molecular weight of 310.20 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one is sourced from PubChem (CID 99797932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).