(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide

C20H22N4O3 — CID 26956071

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-13(2)24-20-15(11-22-24)10-16(12-21-20)23-19(25)8-6-14-5-7-17(26-3)18(9-14)27-4/h5-13H,1-4H3,(H,23,25)/b8-6+
InChIKeyLPJJVGHDYNEBBB-SOFGYWHQSA-N
MW366.42 g/mol
LogP3.68
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide (PubChem CID 26956071) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
PubChem CID26956071
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-13(2)24-20-15(11-22-24)10-16(12-21-20)23-19(25)8-6-14-5-7-17(26-3)18(9-14)27-4/h5-13H,1-4H3,(H,23,25)/b8-6+
InChIKeyLPJJVGHDYNEBBB-SOFGYWHQSA-N
XLogP3.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956084
(E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 24516256
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71789950
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71960697
(E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 134024985
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 55457385
N-(2-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24583509
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 71789833
3-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyanilino)phenyl]prop-2-enamide
CID 3469016
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide (CID 26956071) is (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is LPJJVGHDYNEBBB-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13(2)24-20-15(11-22-24)10-16(12-21-20)23-19(25)8-6-14-5-7-17(26-3)18(9-14)27-4/h5-13H,1-4H3,(H,23,25)/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 26956071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).