ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate

C13H18BrN3O3 — CID 121365264

IUPACethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(Br)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C13H18BrN3O3/c1-4-20-13(19)8(2)17-11-5-6-16(9(3)18)7-10(11)12(14)15-17/h8H,4-7H2,1-3H3
InChIKeySMTQCLUAKYHQPP-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate

ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate (PubChem CID 121365264) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate
PubChem CID121365264
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Nameethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(Br)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C13H18BrN3O3/c1-4-20-13(19)8(2)17-11-5-6-16(9(3)18)7-10(11)12(14)15-17/h8H,4-7H2,1-3H3
InChIKeySMTQCLUAKYHQPP-UHFFFAOYSA-N
XLogP1.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate
CID 94863166
tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 121376962
3-bromo-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121365445
propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121372698
ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
CID 10250753
1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983856
5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 168818651
1-(1-iodo-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)ethanone
CID 170243984
2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82588802
5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82588832
1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372880
tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate?
The IUPAC name of ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate (CID 121365264) is ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate is CCOC(=O)C(C)n1nc(Br)c2c1CCN(C(C)=O)C2.
What is the InChIKey of ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate?
The InChIKey is SMTQCLUAKYHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-4-20-13(19)8(2)17-11-5-6-16(9(3)18)7-10(11)12(14)15-17/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate?
ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate has a molecular weight of 344.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate is sourced from PubChem (CID 121365264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).