(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C20H18ClN3O — CID 35955552

IUPAC(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C20H18ClN3O/c21-19-8-3-5-16(13-19)9-10-20(25)22-14-17-6-1-2-7-18(17)15-24-12-4-11-23-24/h1-13H,14-15H2,(H,22,25)/b10-9+
InChIKeyZNDQQGFOLJSJLI-MDZDMXLPSA-N
MW351.84 g/mol
LogP3.91
Rot. Bonds6

About (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 35955552) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID35955552
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C20H18ClN3O/c21-19-8-3-5-16(13-19)9-10-20(25)22-14-17-6-1-2-7-18(17)15-24-12-4-11-23-24/h1-13H,14-15H2,(H,22,25)/b10-9+
InChIKeyZNDQQGFOLJSJLI-MDZDMXLPSA-N
XLogP3.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481219
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 34582888
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977
(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 16625934
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(3-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 24614000
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
2-(5-chloro-2-methoxyphenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 17412421
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-3-(3-chlorophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636575
3-(3-chlorophenyl)-N-pyridin-2-ylprop-2-enamide
CID 4677727
(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
CID 102332499

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 35955552) is (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is ZNDQQGFOLJSJLI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18ClN3O/c21-19-8-3-5-16(13-19)9-10-20(25)22-14-17-6-1-2-7-18(17)15-24-12-4-11-23-24/h1-13H,14-15H2,(H,22,25)/b10-9+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 351.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 35955552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).