N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C22H19ClFN4O+ — CID 91483075

IUPACN-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)ccc1Oc1ccccc1Cl
InChIInChI=1S/C22H19ClFN4O/c23-19-3-1-2-4-21(19)29-22-6-5-15(11-20(22)24)16-9-17(10-16)27-28-8-7-25-12-18(28)13-26-14-28/h1-8,11-14,16-17,27H,9-10H2/q+1
InChIKeySGMKVHSBCSKDEZ-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.28
Rot. Bonds5

About N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91483075) has the molecular formula C22H19ClFN4O+ and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91483075
Molecular FormulaC22H19ClFN4O+
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC NameN-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)ccc1Oc1ccccc1Cl
InChIInChI=1S/C22H19ClFN4O/c23-19-3-1-2-4-21(19)29-22-6-5-15(11-20(22)24)16-9-17(10-16)27-28-8-7-25-12-18(28)13-26-14-28/h1-8,11-14,16-17,27H,9-10H2/q+1
InChIKeySGMKVHSBCSKDEZ-UHFFFAOYSA-N
XLogP5.28
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.28
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-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91483075) is N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1cc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)ccc1Oc1ccccc1Cl.
What is the InChIKey of N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is SGMKVHSBCSKDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN4O/c23-19-3-1-2-4-21(19)29-22-6-5-15(11-20(22)24)16-9-17(10-16)27-28-8-7-25-12-18(28)13-26-14-28/h1-8,11-14,16-17,27H,9-10H2/q+1.
What are the key properties of N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 409.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-chlorophenoxy)-3-fluorophenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91483075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).