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

C21H22N4O2 — CID 24516256

IUPAC(E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-11-27-19-8-5-16(6-9-19)7-10-20(26)24-18-12-17-13-23-25(15(2)3)21(17)22-14-18/h4-10,12-15H,1,11H2,2-3H3,(H,24,26)/b10-7+
InChIKeySARTVAKWVLDAOM-JXMROGBWSA-N
MW362.43 g/mol
LogP4.23
Rot. Bonds7

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

(E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 24516256) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID24516256
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-11-27-19-8-5-16(6-9-19)7-10-20(26)24-18-12-17-13-23-25(15(2)3)21(17)22-14-18/h4-10,12-15H,1,11H2,2-3H3,(H,24,26)/b10-7+
InChIKeySARTVAKWVLDAOM-JXMROGBWSA-N
XLogP4.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956071
(E)-3-(3-methoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956084
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
(E)-N-(4-acetamidophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 7731956
3-(4-methylphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 4952517
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)hexanamide
CID 27693401
(2S,3S)-2-amino-3-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pentanamide
CID 61260663
1-amino-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 65464709
tert-butyl N-[3-oxo-3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]propyl]carbamate
CID 38714330
(E)-N-(4-ethoxy-3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9102469
4-amino-3-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)butanamide
CID 81087136
(E)-N-(2,3-dimethylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 8714203

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide (CID 24516256) is (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1.
What is the InChIKey of (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is SARTVAKWVLDAOM-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-11-27-19-8-5-16(6-9-19)7-10-20(26)24-18-12-17-13-23-25(15(2)3)21(17)22-14-18/h4-10,12-15H,1,11H2,2-3H3,(H,24,26)/b10-7+.
What are the key properties of (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide?
(E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 24516256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).