tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene

C23H32ClN3O3 — CID 177230406

IUPACtert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene
SMILESCC(=O)c1cnc2n1C(C)CN(C(=O)OC(C)(C)C)C2.CCCc1ccccc1Cl
InChIInChI=1S/C14H21N3O3.C9H11Cl/c1-9-7-16(13(19)20-14(3,4)5)8-12-15-6-11(10(2)18)17(9)12;1-2-5-8-6-3-4-7-9(8)10/h6,9H,7-8H2,1-5H3;3-4,6-7H,2,5H2,1H3
InChIKeyVZZAZJDKRVZKEP-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene

tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene (PubChem CID 177230406) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene.

Molecular Properties

Compound Nametert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene
PubChem CID177230406
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Nametert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene
SMILESCC(=O)c1cnc2n1C(C)CN(C(=O)OC(C)(C)C)C2.CCCc1ccccc1Cl
InChIInChI=1S/C14H21N3O3.C9H11Cl/c1-9-7-16(13(19)20-14(3,4)5)8-12-15-6-11(10(2)18)17(9)12;1-2-5-8-6-3-4-7-9(8)10/h6,9H,7-8H2,1-5H3;3-4,6-7H,2,5H2,1H3
InChIKeyVZZAZJDKRVZKEP-UHFFFAOYSA-N
XLogP5.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177230701
tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177231574
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate
CID 86596339
1-(5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)ethanone
CID 84656552
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
CID 158647925
tert-butyl 3-[(3-chloro-2-fluorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177231458
2-(2-chlorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene?
The IUPAC name of tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene (CID 177230406) is tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene.
What is the SMILES notation for tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene?
The canonical SMILES for tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene is CC(=O)c1cnc2n1C(C)CN(C(=O)OC(C)(C)C)C2.CCCc1ccccc1Cl.
What is the InChIKey of tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene?
The InChIKey is VZZAZJDKRVZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C9H11Cl/c1-9-7-16(13(19)20-14(3,4)5)8-12-15-6-11(10(2)18)17(9)12;1-2-5-8-6-3-4-7-9(8)10/h6,9H,7-8H2,1-5H3;3-4,6-7H,2,5H2,1H3.
What are the key properties of tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene?
tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene has a molecular weight of 433.98 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene is sourced from PubChem (CID 177230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).