N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C17H18BrN4O+ — CID 91216962

IUPACN-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOc1cc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)ccc1Br
InChIInChI=1S/C17H18BrN4O/c1-23-17-8-12(2-3-16(17)18)13-6-14(7-13)21-22-5-4-19-9-15(22)10-20-11-22/h2-5,8-11,13-14,21H,6-7H2,1H3/q+1
InChIKeyDKIFAGIIKYGACO-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.46
Rot. Bonds4

About N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91216962) has the molecular formula C17H18BrN4O+ and a molecular weight of 374.26 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91216962
Molecular FormulaC17H18BrN4O+
Molecular Weight374.26 g/mol
Exact Mass373.07
IUPAC NameN-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOc1cc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)ccc1Br
InChIInChI=1S/C17H18BrN4O/c1-23-17-8-12(2-3-16(17)18)13-6-14(7-13)21-22-5-4-19-9-15(22)10-20-11-22/h2-5,8-11,13-14,21H,6-7H2,1H3/q+1
InChIKeyDKIFAGIIKYGACO-UHFFFAOYSA-N
XLogP3.46
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91216962) is N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is COc1cc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)ccc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is DKIFAGIIKYGACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN4O/c1-23-17-8-12(2-3-16(17)18)13-6-14(7-13)21-22-5-4-19-9-15(22)10-20-11-22/h2-5,8-11,13-14,21H,6-7H2,1H3/q+1.
What are the key properties of N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 374.26 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91216962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).