(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

C21H18ClN3O3 — CID 27333310

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c1-24(12-16-11-23-25(13-16)17-5-3-2-4-6-17)20(26)8-7-15-9-18(22)21-19(10-15)27-14-28-21/h2-11,13H,12,14H2,1H3/b8-7+
InChIKeyUHIPIFVYNALCQV-BQYQJAHWSA-N
MW395.85 g/mol
LogP3.93
Rot. Bonds5

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 27333310) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID27333310
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c1-24(12-16-11-23-25(13-16)17-5-3-2-4-6-17)20(26)8-7-15-9-18(22)21-19(10-15)27-14-28-21/h2-11,13H,12,14H2,1H3/b8-7+
InChIKeyUHIPIFVYNALCQV-BQYQJAHWSA-N
XLogP3.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 75405145
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 38724277
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98792626
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414593

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (CID 27333310) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is UHIPIFVYNALCQV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-24(12-16-11-23-25(13-16)17-5-3-2-4-6-17)20(26)8-7-15-9-18(22)21-19(10-15)27-14-28-21/h2-11,13H,12,14H2,1H3/b8-7+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 395.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 27333310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).