1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol

C12H21BrN2O2 — CID 114635717

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
SMILESCOCCn1ncc(Br)c1C(O)CC(C)(C)C
InChIInChI=1S/C12H21BrN2O2/c1-12(2,3)7-10(16)11-9(13)8-14-15(11)5-6-17-4/h8,10,16H,5-7H2,1-4H3
InChIKeyHRFICBKAUAOFME-UHFFFAOYSA-N
MW305.22 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol (PubChem CID 114635717) has the molecular formula C12H21BrN2O2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
PubChem CID114635717
Molecular FormulaC12H21BrN2O2
Molecular Weight305.22 g/mol
Exact Mass304.08
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
SMILESCOCCn1ncc(Br)c1C(O)CC(C)(C)C
InChIInChI=1S/C12H21BrN2O2/c1-12(2,3)7-10(16)11-9(13)8-14-15(11)5-6-17-4/h8,10,16H,5-7H2,1-4H3
InChIKeyHRFICBKAUAOFME-UHFFFAOYSA-N
XLogP2.76
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methoxy-3-methylbutan-1-ol
CID 103027706
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-ol
CID 114635600
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropane-1,2-diol
CID 103449119
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol
CID 105128583
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(dimethylamino)-2-ethylbutan-1-ol
CID 114644489
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 114636984
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-cyclohexylpropan-1-ol
CID 115835756
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methyl-2-pyrrolidin-1-ylbutan-1-ol
CID 114644453
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-ol
CID 105128554
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-pyridin-4-ylmethanol
CID 114634365
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202253

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol (CID 114635717) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol is COCCn1ncc(Br)c1C(O)CC(C)(C)C.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol?
The InChIKey is HRFICBKAUAOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O2/c1-12(2,3)7-10(16)11-9(13)8-14-15(11)5-6-17-4/h8,10,16H,5-7H2,1-4H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol has a molecular weight of 305.22 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 114635717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).