(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

C21H18ClN3O3 — CID 8869926

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c1-14-17(21(22)25(24-14)12-15-5-3-2-4-6-15)8-10-20(26)23-16-7-9-18-19(11-16)28-13-27-18/h2-11H,12-13H2,1H3,(H,23,26)/b10-8+
InChIKeyGHMIUYZWYSHVII-CSKARUKUSA-N
MW395.85 g/mol
LogP4.27
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 8869926) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
PubChem CID8869926
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c1-14-17(21(22)25(24-14)12-15-5-3-2-4-6-15)8-10-20(26)23-16-7-9-18-19(11-16)28-13-27-18/h2-11H,12-13H2,1H3,(H,23,26)/b10-8+
InChIKeyGHMIUYZWYSHVII-CSKARUKUSA-N
XLogP4.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.27
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)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide
CID 35875638
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
4-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 98866937
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (CID 8869926) is (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GHMIUYZWYSHVII-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-14-17(21(22)25(24-14)12-15-5-3-2-4-6-15)8-10-20(26)23-16-7-9-18-19(11-16)28-13-27-18/h2-11H,12-13H2,1H3,(H,23,26)/b10-8+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 395.85 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 8869926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).