(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

C17H16N4O2 — CID 44577780

IUPAC(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(/C=C/C(=O)O)cnc21
InChIInChI=1S/C17H16N4O2/c1-3-21-17-14(10-20-21)16(13-6-11(2)7-18-8-13)12(9-19-17)4-5-15(22)23/h4-10H,3H2,1-2H3,(H,22,23)/b5-4+
InChIKeyLSLDDOLVNBLFBY-SNAWJCMRSA-N
MW308.34 g/mol
LogP2.92
Rot. Bonds4

About (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 44577780) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID44577780
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(/C=C/C(=O)O)cnc21
InChIInChI=1S/C17H16N4O2/c1-3-21-17-14(10-20-21)16(13-6-11(2)7-18-8-13)12(9-19-17)4-5-15(22)23/h4-10H,3H2,1-2H3,(H,22,23)/b5-4+
InChIKeyLSLDDOLVNBLFBY-SNAWJCMRSA-N
XLogP2.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.92
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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Related Compounds

4-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329469
4-[3-(Cyclopent-1-en-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329473
4-[3-(Cyclohex-1-en-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329474
3-{[1,2,4]Triazolo[3,4-a]phthalazin-3-yl}prop-2-enoic acid
CID 2561818
(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802197
3-[3-Methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid;hydrochloride
CID 6603642
1-(Pyridin-4-ylmethyl)-6-pyrimidin-5-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71601061
6-[(E)-2-phenylethenyl]-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71601064
1-[4-(3,7,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone
CID 162648911
5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 162650054
(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802737
(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802787

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (CID 44577780) is (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is CCn1ncc2c(-c3cncc(C)c3)c(/C=C/C(=O)O)cnc21.
What is the InChIKey of (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is LSLDDOLVNBLFBY-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-3-21-17-14(10-20-21)16(13-6-11(2)7-18-8-13)12(9-19-17)4-5-15(22)23/h4-10H,3H2,1-2H3,(H,22,23)/b5-4+.
What are the key properties of (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 308.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 44577780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).