2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone

C12H17BrN2O2 — CID 114982057

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2OCCC2C)c1Br
InChIInChI=1S/C12H17BrN2O2/c1-7-4-5-17-12(7)10(16)6-9-11(13)8(2)14-15(9)3/h7,12H,4-6H2,1-3H3
InChIKeyQXTJXDMETCZLRZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone (PubChem CID 114982057) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone
PubChem CID114982057
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2OCCC2C)c1Br
InChIInChI=1S/C12H17BrN2O2/c1-7-4-5-17-12(7)10(16)6-9-11(13)8(2)14-15(9)3/h7,12H,4-6H2,1-3H3
InChIKeyQXTJXDMETCZLRZ-UHFFFAOYSA-N
XLogP2.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572602
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanone
CID 114982061
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299251
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105110799
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-propan-2-ylmorpholin-2-yl)ethanone
CID 79663777
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289661
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methyloxolan-2-yl)ethanone
CID 115789380
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583481
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680270
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
CID 81008879

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone (CID 114982057) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone is Cc1nn(C)c(CC(=O)C2OCCC2C)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone?
The InChIKey is QXTJXDMETCZLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-7-4-5-17-12(7)10(16)6-9-11(13)8(2)14-15(9)3/h7,12H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone has a molecular weight of 301.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone is sourced from PubChem (CID 114982057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).