ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

C23H25BrN4O2 — CID 90932044

IUPACethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C2CCCC2)nc2c(cnn2CC)c1-c1cncc(Br)c1
InChIInChI=1S/C23H25BrN4O2/c1-3-28-23-19(14-26-28)21(16-11-17(24)13-25-12-16)18(9-10-20(29)30-4-2)22(27-23)15-7-5-6-8-15/h9-15H,3-8H2,1-2H3
InChIKeyGIYWIMZQMZXWIM-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.51
Rot. Bonds6

About ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (PubChem CID 90932044) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
PubChem CID90932044
Molecular FormulaC23H25BrN4O2
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Nameethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C2CCCC2)nc2c(cnn2CC)c1-c1cncc(Br)c1
InChIInChI=1S/C23H25BrN4O2/c1-3-28-23-19(14-26-28)21(16-11-17(24)13-25-12-16)18(9-10-20(29)30-4-2)22(27-23)15-7-5-6-8-15/h9-15H,3-8H2,1-2H3
InChIKeyGIYWIMZQMZXWIM-UHFFFAOYSA-N
XLogP5.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (CID 90932044) is ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1c(C2CCCC2)nc2c(cnn2CC)c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is GIYWIMZQMZXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2/c1-3-28-23-19(14-26-28)21(16-11-17(24)13-25-12-16)18(9-10-20(29)30-4-2)22(27-23)15-7-5-6-8-15/h9-15H,3-8H2,1-2H3.
What are the key properties of ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 469.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 90932044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).