1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol

C14H22BrN3O — CID 114637837

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
SMILESCC(C)n1ncc(Br)c1C1(O)CCN2CCCCC21
InChIInChI=1S/C14H22BrN3O/c1-10(2)18-13(11(15)9-16-18)14(19)6-8-17-7-4-3-5-12(14)17/h9-10,12,19H,3-8H2,1-2H3
InChIKeyORXGAFQDPCEYLO-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.67
Rot. Bonds2

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol (PubChem CID 114637837) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
PubChem CID114637837
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
SMILESCC(C)n1ncc(Br)c1C1(O)CCN2CCCCC21
InChIInChI=1S/C14H22BrN3O/c1-10(2)18-13(11(15)9-16-18)14(19)6-8-17-7-4-3-5-12(14)17/h9-10,12,19H,3-8H2,1-2H3
InChIKeyORXGAFQDPCEYLO-UHFFFAOYSA-N
XLogP2.67
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 114637834
1-(4-bromo-1-methylpyrazol-5-yl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 114637955
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,5-dimethylcyclohexan-1-ol
CID 114636081
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-ethylcycloheptan-1-ol
CID 114636272
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-ethylcyclohexan-1-ol
CID 114635903
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
CID 131123184
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 114633160
1-(1-ethylpyrazol-4-yl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82856639
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,5-trimethylcyclohexan-1-ol
CID 114633147
1-(2,3-difluoro-4-methylphenyl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 107512350
4-(4-bromo-1-propan-2-ylpyrazol-5-yl)morpholine
CID 175845603

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol (CID 114637837) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol is CC(C)n1ncc(Br)c1C1(O)CCN2CCCCC21.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The InChIKey is ORXGAFQDPCEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10(2)18-13(11(15)9-16-18)14(19)6-8-17-7-4-3-5-12(14)17/h9-10,12,19H,3-8H2,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol has a molecular weight of 328.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol is sourced from PubChem (CID 114637837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).