3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid

C22H18N4O2 — CID 69184692

IUPAC3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid
SMILESCCn1ncc2c(-c3cccnc3)c(C=CC(=O)O)c(-c3ccccc3)nc21
InChIInChI=1S/C22H18N4O2/c1-2-26-22-18(14-24-26)20(16-9-6-12-23-13-16)17(10-11-19(27)28)21(25-22)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,27,28)
InChIKeyGTHJDCIETJCKNU-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.28
Rot. Bonds5

About 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid

3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid (PubChem CID 69184692) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid
PubChem CID69184692
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid
SMILESCCn1ncc2c(-c3cccnc3)c(C=CC(=O)O)c(-c3ccccc3)nc21
InChIInChI=1S/C22H18N4O2/c1-2-26-22-18(14-24-26)20(16-9-6-12-23-13-16)17(10-11-19(27)28)21(25-22)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,27,28)
InChIKeyGTHJDCIETJCKNU-UHFFFAOYSA-N
XLogP4.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid (CID 69184692) is 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid is CCn1ncc2c(-c3cccnc3)c(C=CC(=O)O)c(-c3ccccc3)nc21.
What is the InChIKey of 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid?
The InChIKey is GTHJDCIETJCKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-26-22-18(14-24-26)20(16-9-6-12-23-13-16)17(10-11-19(27)28)21(25-22)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,27,28).
What are the key properties of 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid?
3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid has a molecular weight of 370.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 69184692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).