ethyl 3-(4-bromoindazol-1-yl)propanoate

C12H13BrN2O2 — CID 67236964

IUPACethyl 3-(4-bromoindazol-1-yl)propanoate
SMILESCCOC(=O)CCn1ncc2c(Br)cccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-17-12(16)6-7-15-11-5-3-4-10(13)9(11)8-14-15/h3-5,8H,2,6-7H2,1H3
InChIKeyQKWSSHFWRXIOCZ-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.75
Rot. Bonds4

About ethyl 3-(4-bromoindazol-1-yl)propanoate

ethyl 3-(4-bromoindazol-1-yl)propanoate (PubChem CID 67236964) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 3-(4-bromoindazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromoindazol-1-yl)propanoate
PubChem CID67236964
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Nameethyl 3-(4-bromoindazol-1-yl)propanoate
SMILESCCOC(=O)CCn1ncc2c(Br)cccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-17-12(16)6-7-15-11-5-3-4-10(13)9(11)8-14-15/h3-5,8H,2,6-7H2,1H3
InChIKeyQKWSSHFWRXIOCZ-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
CID 153048812
ethyl 4-(4-cyanoindazol-1-yl)butanoate
CID 59316779
4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid
CID 123594262
methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate
CID 173471063
ethyl 4-pyrazolo[5,4-c]pyridin-1-ylbutanoate
CID 155778337
ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 55444330
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444155
ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate
CID 156807966
ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate
CID 165392992
methyl 1-pentylindazole-4-carboxylate
CID 90379283
ethyl 3-bromopyrazolo[1,5-a]pyridine-7-carboxylate
CID 131437495
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromoindazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-bromoindazol-1-yl)propanoate (CID 67236964) is ethyl 3-(4-bromoindazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-bromoindazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-bromoindazol-1-yl)propanoate is CCOC(=O)CCn1ncc2c(Br)cccc21.
What is the InChIKey of ethyl 3-(4-bromoindazol-1-yl)propanoate?
The InChIKey is QKWSSHFWRXIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-17-12(16)6-7-15-11-5-3-4-10(13)9(11)8-14-15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 3-(4-bromoindazol-1-yl)propanoate?
ethyl 3-(4-bromoindazol-1-yl)propanoate has a molecular weight of 297.15 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromoindazol-1-yl)propanoate is sourced from PubChem (CID 67236964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).