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

C12H21BrN2O3 — CID 105128583

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol
SMILESCCOCCCC(O)c1c(Br)cnn1CCOC
InChIInChI=1S/C12H21BrN2O3/c1-3-18-7-4-5-11(16)12-10(13)9-14-15(12)6-8-17-2/h9,11,16H,3-8H2,1-2H3
InChIKeyJDFRGDHQHKHOEC-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.14
Rot. Bonds9

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

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol (PubChem CID 105128583) has the molecular formula C12H21BrN2O3 and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol
PubChem CID105128583
Molecular FormulaC12H21BrN2O3
Molecular Weight321.22 g/mol
Exact Mass320.07
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol
SMILESCCOCCCC(O)c1c(Br)cnn1CCOC
InChIInChI=1S/C12H21BrN2O3/c1-3-18-7-4-5-11(16)12-10(13)9-14-15(12)6-8-17-2/h9,11,16H,3-8H2,1-2H3
InChIKeyJDFRGDHQHKHOEC-UHFFFAOYSA-N
XLogP2.14
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-ol
CID 114635600
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine
CID 105184243
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
CID 114635717
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-cyclohexylpropan-1-ol
CID 115835756
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]-3-(2-methylphenyl)propan-1-ol
CID 105128554
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxypentan-1-ol
CID 114645610
1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-ol
CID 114635613
1-(4-bromo-1-propylpyrazol-5-yl)hexan-1-ol
CID 114635714
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 114636984
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropane-1,2-diol
CID 103449119

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol (CID 105128583) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol is CCOCCCC(O)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol?
The InChIKey is JDFRGDHQHKHOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3/c1-3-18-7-4-5-11(16)12-10(13)9-14-15(12)6-8-17-2/h9,11,16H,3-8H2,1-2H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol has a molecular weight of 321.22 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol is sourced from PubChem (CID 105128583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).