ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

C23H26N4O2 — CID 91464263

IUPACethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C2CCC2)nc2c(cnn2CC)c1-c1cncc(C)c1
InChIInChI=1S/C23H26N4O2/c1-4-27-23-19(14-25-27)21(17-11-15(3)12-24-13-17)18(9-10-20(28)29-5-2)22(26-23)16-7-6-8-16/h9-14,16H,4-8H2,1-3H3
InChIKeyXBCLAJIOKDUDQT-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.67
Rot. Bonds6

About ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (PubChem CID 91464263) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
PubChem CID91464263
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C2CCC2)nc2c(cnn2CC)c1-c1cncc(C)c1
InChIInChI=1S/C23H26N4O2/c1-4-27-23-19(14-25-27)21(17-11-15(3)12-24-13-17)18(9-10-20(28)29-5-2)22(26-23)16-7-6-8-16/h9-14,16H,4-8H2,1-3H3
InChIKeyXBCLAJIOKDUDQT-UHFFFAOYSA-N
XLogP4.67
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.67
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-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (CID 91464263) is ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1c(C2CCC2)nc2c(cnn2CC)c1-c1cncc(C)c1.
What is the InChIKey of ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is XBCLAJIOKDUDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-4-27-23-19(14-25-27)21(17-11-15(3)12-24-13-17)18(9-10-20(28)29-5-2)22(26-23)16-7-6-8-16/h9-14,16H,4-8H2,1-3H3.
What are the key properties of ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 390.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 91464263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).