1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one

C11H17BrN2O3 — CID 103446610

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one
SMILESCCC(C)(O)C(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H17BrN2O3/c1-4-11(2,16)10(15)9-8(12)7-13-14(9)5-6-17-3/h7,16H,4-6H2,1-3H3
InChIKeyMQGSIUURYFYCPM-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.64
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one (PubChem CID 103446610) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one
PubChem CID103446610
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one
SMILESCCC(C)(O)C(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H17BrN2O3/c1-4-11(2,16)10(15)9-8(12)7-13-14(9)5-6-17-3/h7,16H,4-6H2,1-3H3
InChIKeyMQGSIUURYFYCPM-UHFFFAOYSA-N
XLogP1.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-(4-bromo-1-ethylpyrazol-5-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446694
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
CID 114642645
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
CID 115805963
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114668433
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one (CID 103446610) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one is CCC(C)(O)C(=O)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one?
The InChIKey is MQGSIUURYFYCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-4-11(2,16)10(15)9-8(12)7-13-14(9)5-6-17-3/h7,16H,4-6H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one has a molecular weight of 305.17 g/mol, XLogP of 1.64, 6 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]-2-hydroxy-2-methylbutan-1-one is sourced from PubChem (CID 103446610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).