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

C21H23BrN4O2 — CID 91121053

IUPACethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C(C)C)nc2c(cnn2CC)c1-c1cncc(Br)c1
InChIInChI=1S/C21H23BrN4O2/c1-5-26-21-17(12-24-26)19(14-9-15(22)11-23-10-14)16(20(25-21)13(3)4)7-8-18(27)28-6-2/h7-13H,5-6H2,1-4H3
InChIKeyDXUSLKHHITUWOK-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.98
Rot. Bonds6

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

ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (PubChem CID 91121053) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
PubChem CID91121053
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Nameethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C(C)C)nc2c(cnn2CC)c1-c1cncc(Br)c1
InChIInChI=1S/C21H23BrN4O2/c1-5-26-21-17(12-24-26)19(14-9-15(22)11-23-10-14)16(20(25-21)13(3)4)7-8-18(27)28-6-2/h7-13H,5-6H2,1-4H3
InChIKeyDXUSLKHHITUWOK-UHFFFAOYSA-N
XLogP4.98
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (CID 91121053) is ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1c(C(C)C)nc2c(cnn2CC)c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is DXUSLKHHITUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-5-26-21-17(12-24-26)19(14-9-15(22)11-23-10-14)16(20(25-21)13(3)4)7-8-18(27)28-6-2/h7-13H,5-6H2,1-4H3.
What are the key properties of ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
ethyl 3-[4-(5-bromo-3-pyridinyl)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 443.35 g/mol, XLogP of 4.98, 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)-1-ethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 91121053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).