(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide

C20H17N3O3 — CID 51118233

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C20H17N3O3/c24-20(9-7-15-6-8-17-18(12-15)26-14-25-17)21-19-10-11-23(22-19)13-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,21,22,24)/b9-7+
InChIKeySPGCWBUWVIMKDZ-VQHVLOKHSA-N
MW347.37 g/mol
LogP3.31
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide (PubChem CID 51118233) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
PubChem CID51118233
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C20H17N3O3/c24-20(9-7-15-6-8-17-18(12-15)26-14-25-17)21-19-10-11-23(22-19)13-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,21,22,24)/b9-7+
InChIKeySPGCWBUWVIMKDZ-VQHVLOKHSA-N
XLogP3.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.31
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-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101568
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74640560
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 51101500
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 19407437
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide (CID 51118233) is (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccn(Cc2ccccc2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide?
The InChIKey is SPGCWBUWVIMKDZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-20(9-7-15-6-8-17-18(12-15)26-14-25-17)21-19-10-11-23(22-19)13-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,21,22,24)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide has a molecular weight of 347.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 51118233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).