4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C11H12Br2N5O+ — CID 134831577

IUPAC4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNc1[nH]c(CC2CNC(=O)c3cc(Br)c(Br)n32)c[nH+]1
InChIInChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/p+1
InChIKeyTWKBAJGOPXDKMJ-UHFFFAOYSA-O
MW390.06 g/mol
LogP1.26
Rot. Bonds2

About 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 134831577) has the molecular formula C11H12Br2N5O+ and a molecular weight of 390.06 g/mol. Its IUPAC name is 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID134831577
Molecular FormulaC11H12Br2N5O+
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC Name4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNc1[nH]c(CC2CNC(=O)c3cc(Br)c(Br)n32)c[nH+]1
InChIInChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/p+1
InChIKeyTWKBAJGOPXDKMJ-UHFFFAOYSA-O
XLogP1.26
TPSA89.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.06
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 134831577) is 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is Nc1[nH]c(CC2CNC(=O)c3cc(Br)c(Br)n32)c[nH+]1.
What is the InChIKey of 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is TWKBAJGOPXDKMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/p+1.
What are the key properties of 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 390.06 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1H-imidazol-3-ium-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 134831577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).