3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate

C8H10BrN2O2- — CID 4753296

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1nn(CCC(=O)[O-])c(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)/p-1
InChIKeyQTOFWFGESPQEHM-UHFFFAOYSA-M
MW246.08 g/mol
LogP0.40
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate

3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 4753296) has the molecular formula C8H10BrN2O2- and a molecular weight of 246.08 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID4753296
Molecular FormulaC8H10BrN2O2-
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1nn(CCC(=O)[O-])c(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)/p-1
InChIKeyQTOFWFGESPQEHM-UHFFFAOYSA-M
XLogP0.40
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 15943592
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis(prop-2-enyl)propanamide
CID 19575125
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 4769764
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
CID 19561601
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 39891722
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole
CID 115773469
N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 55038846
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate (CID 4753296) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate is Cc1nn(CCC(=O)[O-])c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is QTOFWFGESPQEHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 246.08 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 4753296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).