1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol

C13H23BrN2O2 — CID 105107193

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(O)CCC(C)OC
InChIInChI=1S/C13H23BrN2O2/c1-5-16-12(13(14)10(3)15-16)8-11(17)7-6-9(2)18-4/h9,11,17H,5-8H2,1-4H3
InChIKeyONDOVBWFAGOWNH-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.69
Rot. Bonds7

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol (PubChem CID 105107193) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
PubChem CID105107193
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(O)CCC(C)OC
InChIInChI=1S/C13H23BrN2O2/c1-5-16-12(13(14)10(3)15-16)8-11(17)7-6-9(2)18-4/h9,11,17H,5-8H2,1-4H3
InChIKeyONDOVBWFAGOWNH-UHFFFAOYSA-N
XLogP2.69
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713022
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
CID 79616805
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719727
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66040031
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
CID 116708278
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
CID 81018972
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724766
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66033406

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol (CID 105107193) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol is CCn1nc(C)c(Br)c1CC(O)CCC(C)OC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol?
The InChIKey is ONDOVBWFAGOWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-5-16-12(13(14)10(3)15-16)8-11(17)7-6-9(2)18-4/h9,11,17H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol has a molecular weight of 319.24 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol is sourced from PubChem (CID 105107193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).