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

C13H21BrN2O3 — CID 114635847

IUPAC4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
SMILESCOCCn1ncc(Br)c1C1(O)CCOC(C)(C)C1
InChIInChI=1S/C13H21BrN2O3/c1-12(2)9-13(17,4-6-19-12)11-10(14)8-15-16(11)5-7-18-3/h8,17H,4-7,9H2,1-3H3
InChIKeyKIWVEDNQLAOJAB-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.07
Rot. Bonds4

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

4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol (PubChem CID 114635847) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
PubChem CID114635847
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
SMILESCOCCn1ncc(Br)c1C1(O)CCOC(C)(C)C1
InChIInChI=1S/C13H21BrN2O3/c1-12(2)9-13(17,4-6-19-12)11-10(14)8-15-16(11)5-7-18-3/h8,17H,4-7,9H2,1-3H3
InChIKeyKIWVEDNQLAOJAB-UHFFFAOYSA-N
XLogP2.07
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635862
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
4-(1-ethyl-4-methoxypyrazol-5-yl)-2,2-dimethyloxan-4-ol
CID 114635857
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 114637505
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]cyclobutan-1-ol
CID 114636731
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol
CID 114635852
4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
CID 114637699
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
4-bromo-1-(2-methoxyethyl)-5-[2-(2-methylpropyl)pyrrolidin-2-yl]pyrazole
CID 114656507
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-fluoro-2,3-dihydroinden-1-ol
CID 114637980

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol?
The IUPAC name of 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol (CID 114635847) is 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol.
What is the SMILES notation for 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol?
The canonical SMILES for 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol is COCCn1ncc(Br)c1C1(O)CCOC(C)(C)C1.
What is the InChIKey of 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol?
The InChIKey is KIWVEDNQLAOJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-12(2)9-13(17,4-6-19-12)11-10(14)8-15-16(11)5-7-18-3/h8,17H,4-7,9H2,1-3H3.
What are the key properties of 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol?
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol has a molecular weight of 333.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 114635847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).