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

C20H16ClN3O3 — CID 98792626

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H16ClN3O3/c21-17-10-15(11-18-20(17)27-13-26-18)4-7-19(25)22-12-14-2-5-16(6-3-14)24-9-1-8-23-24/h1-11H,12-13H2,(H,22,25)/b7-4+
InChIKeyJPRVYGGKGLPYIG-QPJJXVBHSA-N
MW381.82 g/mol
LogP3.58
Rot. Bonds5

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

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 98792626) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
PubChem CID98792626
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H16ClN3O3/c21-17-10-15(11-18-20(17)27-13-26-18)4-7-19(25)22-12-14-2-5-16(6-3-14)24-9-1-8-23-24/h1-11H,12-13H2,(H,22,25)/b7-4+
InChIKeyJPRVYGGKGLPYIG-QPJJXVBHSA-N
XLogP3.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.58
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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483458
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43030249
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55710802
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333310
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 9021192
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (CID 98792626) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is JPRVYGGKGLPYIG-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-17-10-15(11-18-20(17)27-13-26-18)4-7-19(25)22-12-14-2-5-16(6-3-14)24-9-1-8-23-24/h1-11H,12-13H2,(H,22,25)/b7-4+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 381.82 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 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-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 98792626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).