(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H24N4O4 — CID 90588381

IUPAC(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2ccc(-c3ccccn3)n2)cc(OC)c1OC
InChIInChI=1S/C22H24N4O4/c1-28-19-14-16(15-20(29-2)22(19)30-3)7-8-21(27)24-11-13-26-12-9-18(25-26)17-6-4-5-10-23-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,27)/b8-7+
InChIKeyIKJNTLJBIKFURO-BQYQJAHWSA-N
MW408.46 g/mol
LogP2.80
Rot. Bonds9

About (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90588381) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90588381
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2ccc(-c3ccccn3)n2)cc(OC)c1OC
InChIInChI=1S/C22H24N4O4/c1-28-19-14-16(15-20(29-2)22(19)30-3)7-8-21(27)24-11-13-26-12-9-18(25-26)17-6-4-5-10-23-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,27)/b8-7+
InChIKeyIKJNTLJBIKFURO-BQYQJAHWSA-N
XLogP2.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3655068
(E)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121119227
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
(E)-3-(2-methylphenyl)-N-[2-(3-pyrazin-2-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 119102701
(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122636393
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide
CID 71797641
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108766729
(E)-3-(2-fluorophenyl)-N-[2-(3-pyrazin-2-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121019927
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
4-fluoro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588267
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90588381) is (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCn2ccc(-c3ccccn3)n2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IKJNTLJBIKFURO-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-19-14-16(15-20(29-2)22(19)30-3)7-8-21(27)24-11-13-26-12-9-18(25-26)17-6-4-5-10-23-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,27)/b8-7+.
What are the key properties of (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 408.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90588381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).