3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

C15H15N3O3 — CID 78956410

IUPAC3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESCN(Cc1cn[nH]c1)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15N3O3/c1-18(9-12-7-16-17-8-12)15(19)5-3-11-2-4-13-14(6-11)21-10-20-13/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyPVNASYSLTROFCW-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.81
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (PubChem CID 78956410) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
PubChem CID78956410
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESCN(Cc1cn[nH]c1)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15N3O3/c1-18(9-12-7-16-17-8-12)15(19)5-3-11-2-4-13-14(6-11)21-10-20-13/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyPVNASYSLTROFCW-UHFFFAOYSA-N
XLogP1.81
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dichlorophenyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 77015918
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
CID 76911058
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 99997319
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 26419063
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (CID 78956410) is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is CN(Cc1cn[nH]c1)C(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The InChIKey is PVNASYSLTROFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18(9-12-7-16-17-8-12)15(19)5-3-11-2-4-13-14(6-11)21-10-20-13/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide has a molecular weight of 285.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 78956410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).