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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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).