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

C21H22N4O3 — CID 71797641

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cc(-c3ccccn3)n(C)n2)cc1OC
InChIInChI=1S/C21H22N4O3/c1-25-18(17-6-4-5-11-22-17)13-16(24-25)14-23-21(26)10-8-15-7-9-19(27-2)20(12-15)28-3/h4-13H,14H2,1-3H3,(H,23,26)/b10-8+
InChIKeyQVCWOOCRGHIXOA-CSKARUKUSA-N
MW378.43 g/mol
LogP2.83
Rot. Bonds7

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

(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide (PubChem CID 71797641) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide
PubChem CID71797641
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cc(-c3ccccn3)n(C)n2)cc1OC
InChIInChI=1S/C21H22N4O3/c1-25-18(17-6-4-5-11-22-17)13-16(24-25)14-23-21(26)10-8-15-7-9-19(27-2)20(12-15)28-3/h4-13H,14H2,1-3H3,(H,23,26)/b10-8+
InChIKeyQVCWOOCRGHIXOA-CSKARUKUSA-N
XLogP2.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.83
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-(3,4-dimethoxyphenyl)-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)prop-2-enamide
CID 90569541
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
3-(4-methoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]propanamide
CID 90555638
(E)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19328900
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 25030741
(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90588381
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 92646919
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9456421
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide (CID 71797641) is (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cc(-c3ccccn3)n(C)n2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide?
The InChIKey is QVCWOOCRGHIXOA-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25-18(17-6-4-5-11-22-17)13-16(24-25)14-23-21(26)10-8-15-7-9-19(27-2)20(12-15)28-3/h4-13H,14H2,1-3H3,(H,23,26)/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 2.83, 7 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-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71797641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).