3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol

C12H21BrN2O3 — CID 66040031

IUPAC3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(C)(O)C(OC)OC
InChIInChI=1S/C12H21BrN2O3/c1-6-15-9(10(13)8(2)14-15)7-12(3,16)11(17-4)18-5/h11,16H,6-7H2,1-5H3
InChIKeyOPYYFIKVQUVZIY-UHFFFAOYSA-N
MW321.22 g/mol
LogP1.89
Rot. Bonds6

About 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol (PubChem CID 66040031) has the molecular formula C12H21BrN2O3 and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
PubChem CID66040031
Molecular FormulaC12H21BrN2O3
Molecular Weight321.22 g/mol
Exact Mass320.07
IUPAC Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(C)(O)C(OC)OC
InChIInChI=1S/C12H21BrN2O3/c1-6-15-9(10(13)8(2)14-15)7-12(3,16)11(17-4)18-5/h11,16H,6-7H2,1-5H3
InChIKeyOPYYFIKVQUVZIY-UHFFFAOYSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713022
3-(2-ethyl-5-methylpyrazol-3-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66036946
4-[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-hydroxypropan-2-yl]phenol
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2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylbutan-1-ol
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
CID 113437939
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-2-phenylpropan-2-ol
CID 103465308
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
CID 116708278
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724766

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol?
The IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol (CID 66040031) is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol.
What is the SMILES notation for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol?
The canonical SMILES for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol is CCn1nc(C)c(Br)c1CC(C)(O)C(OC)OC.
What is the InChIKey of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol?
The InChIKey is OPYYFIKVQUVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3/c1-6-15-9(10(13)8(2)14-15)7-12(3,16)11(17-4)18-5/h11,16H,6-7H2,1-5H3.
What are the key properties of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol?
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol has a molecular weight of 321.22 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol is sourced from PubChem (CID 66040031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).