3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

C22H19N5O3 — CID 44539191

IUPAC3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c12
InChIInChI=1S/C22H19N5O3/c23-21-20-19(25-22(14-5-4-6-14)26(20)12-11-24-21)15-9-10-18(17(13-15)27(28)29)30-16-7-2-1-3-8-16/h1-3,7-14H,4-6H2,(H2,23,24)
InChIKeyKWHBHZUUFFYOFC-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.95
Rot. Bonds5

About 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 44539191) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID44539191
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c12
InChIInChI=1S/C22H19N5O3/c23-21-20-19(25-22(14-5-4-6-14)26(20)12-11-24-21)15-9-10-18(17(13-15)27(28)29)30-16-7-2-1-3-8-16/h1-3,7-14H,4-6H2,(H2,23,24)
InChIKeyKWHBHZUUFFYOFC-UHFFFAOYSA-N
XLogP4.95
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclobutyl-1-[3-[(2-phenylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 67416927
1-[3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]ethanone
CID 154658368
[4-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-phenylmethanone
CID 44539284
3-[4-[(dimethylamino)methyl]cyclohexyl]-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44539097
3-cyclobutyl-1-(3-phenylquinoxalin-6-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11560235
ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 140825201
3-cyclobutyl-1-[3-[(3-methylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 174621229
3-cyclobutyl-1-(4-methyl-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11718383
2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione
CID 11376357
3-cyclobutyl-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 67416841
N-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 11213548
3-cyclobutyl-1-(1-hydroxy-2-phenyl-2H-quinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 152504832

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (CID 44539191) is 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c12.
What is the InChIKey of 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is KWHBHZUUFFYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-21-20-19(25-22(14-5-4-6-14)26(20)12-11-24-21)15-9-10-18(17(13-15)27(28)29)30-16-7-2-1-3-8-16/h1-3,7-14H,4-6H2,(H2,23,24).
What are the key properties of 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 401.43 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 44539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).