3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide

C21H20ClN3O3 — CID 55699325

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2ccc(-n3cccn3)cc2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClN3O3/c1-27-19-13-16(12-18(22)21(19)28-2)6-9-20(26)23-14-15-4-7-17(8-5-15)25-11-3-10-24-25/h3-13H,14H2,1-2H3,(H,23,26)
InChIKeyJPPALUNJGMXPON-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.87
Rot. Bonds7

About 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide

3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 55699325) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
PubChem CID55699325
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2ccc(-n3cccn3)cc2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClN3O3/c1-27-19-13-16(12-18(22)21(19)28-2)6-9-20(26)23-14-15-4-7-17(8-5-15)25-11-3-10-24-25/h3-13H,14H2,1-2H3,(H,23,26)
InChIKeyJPPALUNJGMXPON-UHFFFAOYSA-N
XLogP3.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.87
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

3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98792626
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55962088
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
CID 98807950
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide
CID 9078015
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 34557638
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (CID 55699325) is 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is COc1cc(C=CC(=O)NCc2ccc(-n3cccn3)cc2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is JPPALUNJGMXPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-27-19-13-16(12-18(22)21(19)28-2)6-9-20(26)23-14-15-4-7-17(8-5-15)25-11-3-10-24-25/h3-13H,14H2,1-2H3,(H,23,26).
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 397.86 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 55699325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).