[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol

C11H17BrN2O4 — CID 115835854

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
SMILESCOCCn1ncc(Br)c1C(O)C1COCCO1
InChIInChI=1S/C11H17BrN2O4/c1-16-3-2-14-10(8(12)6-13-14)11(15)9-7-17-4-5-18-9/h6,9,11,15H,2-5,7H2,1H3
InChIKeyCMCYTYXRBJAAGH-UHFFFAOYSA-N
MW321.17 g/mol
LogP0.74
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol (PubChem CID 115835854) has the molecular formula C11H17BrN2O4 and a molecular weight of 321.17 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
PubChem CID115835854
Molecular FormulaC11H17BrN2O4
Molecular Weight321.17 g/mol
Exact Mass320.04
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
SMILESCOCCn1ncc(Br)c1C(O)C1COCCO1
InChIInChI=1S/C11H17BrN2O4/c1-16-3-2-14-10(8(12)6-13-14)11(15)9-7-17-4-5-18-9/h6,9,11,15H,2-5,7H2,1H3
InChIKeyCMCYTYXRBJAAGH-UHFFFAOYSA-N
XLogP0.74
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115839299
1,4-dioxan-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanol
CID 115837776
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanol
CID 114645306
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanol
CID 115835832
1,4-dioxan-2-yl-(1-ethyl-4-methoxypyrazol-5-yl)methanol
CID 115837206
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547194
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropane-1,2-diol
CID 103449119
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(oxolan-2-yl)methyl]hydrazine
CID 105229175
2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105041124

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol (CID 115835854) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol is COCCn1ncc(Br)c1C(O)C1COCCO1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol?
The InChIKey is CMCYTYXRBJAAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O4/c1-16-3-2-14-10(8(12)6-13-14)11(15)9-7-17-4-5-18-9/h6,9,11,15H,2-5,7H2,1H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol has a molecular weight of 321.17 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol is sourced from PubChem (CID 115835854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).