ethyl 2-bromo-3-pyrazol-1-ylpropanoate

C8H11BrN2O2 — CID 134975467

IUPACethyl 2-bromo-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Br)Cn1cccn1
InChIInChI=1S/C8H11BrN2O2/c1-2-13-8(12)7(9)6-11-5-3-4-10-11/h3-5,7H,2,6H2,1H3
InChIKeyGJWWCIPBXANZJZ-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.21
Rot. Bonds4

About ethyl 2-bromo-3-pyrazol-1-ylpropanoate

ethyl 2-bromo-3-pyrazol-1-ylpropanoate (PubChem CID 134975467) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 2-bromo-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-pyrazol-1-ylpropanoate
PubChem CID134975467
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Nameethyl 2-bromo-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Br)Cn1cccn1
InChIInChI=1S/C8H11BrN2O2/c1-2-13-8(12)7(9)6-11-5-3-4-10-11/h3-5,7H,2,6H2,1H3
InChIKeyGJWWCIPBXANZJZ-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
CID 114270845
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
2-bromo-N-(1-pyrazol-1-ylpropan-2-yl)butanamide
CID 62854654
ethyl 4-oxo-5-pyrazol-1-ylpentanoate
CID 103484644
N-ethoxy-2-pyrazol-1-ylacetamide
CID 60700858
ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 55144911
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
methyl 2-benzyl-3-pyrazol-1-ylpropanoate
CID 22910248
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
amino 2-pyrazol-1-ylacetate
CID 175809673
3-methyl-1-pyrazol-1-ylbutan-2-one
CID 59531413
ethane;1-pyrazol-1-ylpropan-2-one
CID 143096298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-pyrazol-1-ylpropanoate?
The IUPAC name of ethyl 2-bromo-3-pyrazol-1-ylpropanoate (CID 134975467) is ethyl 2-bromo-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for ethyl 2-bromo-3-pyrazol-1-ylpropanoate?
The canonical SMILES for ethyl 2-bromo-3-pyrazol-1-ylpropanoate is CCOC(=O)C(Br)Cn1cccn1.
What is the InChIKey of ethyl 2-bromo-3-pyrazol-1-ylpropanoate?
The InChIKey is GJWWCIPBXANZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-2-13-8(12)7(9)6-11-5-3-4-10-11/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-bromo-3-pyrazol-1-ylpropanoate?
ethyl 2-bromo-3-pyrazol-1-ylpropanoate has a molecular weight of 247.09 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 134975467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).