1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one

C11H17BrN2O2 — CID 114639308

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOCCn1ncc(Br)c1C(=O)C(C)(C)C
InChIInChI=1S/C11H17BrN2O2/c1-11(2,3)10(15)9-8(12)7-13-14(9)5-6-16-4/h7H,5-6H2,1-4H3
InChIKeyROPMANSNZGFZDM-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 114639308) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID114639308
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOCCn1ncc(Br)c1C(=O)C(C)(C)C
InChIInChI=1S/C11H17BrN2O2/c1-11(2,3)10(15)9-8(12)7-13-14(9)5-6-16-4/h7H,5-6H2,1-4H3
InChIKeyROPMANSNZGFZDM-UHFFFAOYSA-N
XLogP2.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
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-hydroxy-2-methylbutan-1-one
CID 103446610
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
CID 115805963
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
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
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
CID 114642645
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
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642631

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one (CID 114639308) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one is COCCn1ncc(Br)c1C(=O)C(C)(C)C.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ROPMANSNZGFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-11(2,3)10(15)9-8(12)7-13-14(9)5-6-16-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 289.17 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 114639308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).