1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol

C15H24BrN3O2 — CID 79094382

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
SMILESCCc1nn(C)c(CC(O)C2CN3CCCC3CO2)c1Br
InChIInChI=1S/C15H24BrN3O2/c1-3-11-15(16)12(18(2)17-11)7-13(20)14-8-19-6-4-5-10(19)9-21-14/h10,13-14,20H,3-9H2,1-2H3
InChIKeyAYCROCVBPFFRQQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP1.51
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol (PubChem CID 79094382) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
PubChem CID79094382
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
SMILESCCc1nn(C)c(CC(O)C2CN3CCCC3CO2)c1Br
InChIInChI=1S/C15H24BrN3O2/c1-3-11-15(16)12(18(2)17-11)7-13(20)14-8-19-6-4-5-10(19)9-21-14/h10,13-14,20H,3-9H2,1-2H3
InChIKeyAYCROCVBPFFRQQ-UHFFFAOYSA-N
XLogP1.51
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol
CID 79086818
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 79087409
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-ol
CID 79087211
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 79087594
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pentan-1-ol
CID 79087305
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943682
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103008341
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-ethoxyethanol
CID 79575046
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 79702170
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-methoxyphenyl)ethanol
CID 79094360
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-iodophenyl)ethanol
CID 79087505
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3,4-dichlorophenyl)ethanol
CID 79087210

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol (CID 79094382) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol is CCc1nn(C)c(CC(O)C2CN3CCCC3CO2)c1Br.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol?
The InChIKey is AYCROCVBPFFRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-3-11-15(16)12(18(2)17-11)7-13(20)14-8-19-6-4-5-10(19)9-21-14/h10,13-14,20H,3-9H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol has a molecular weight of 358.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol is sourced from PubChem (CID 79094382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).