3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide

C20H19N3O3 — CID 84948505

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NC2CC2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3/c1-12-7-14(8-15(10-21)20(24)22-16-3-4-16)13(2)23(12)17-5-6-18-19(9-17)26-11-25-18/h5-9,16H,3-4,11H2,1-2H3,(H,22,24)
InChIKeyOLWBNFSMDUFKPV-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.01
Rot. Bonds4

About 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide

3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 84948505) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID84948505
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NC2CC2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3/c1-12-7-14(8-15(10-21)20(24)22-16-3-4-16)13(2)23(12)17-5-6-18-19(9-17)26-11-25-18/h5-9,16H,3-4,11H2,1-2H3,(H,22,24)
InChIKeyOLWBNFSMDUFKPV-UHFFFAOYSA-N
XLogP3.01
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494185
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 1355147
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
CID 21234204
2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 3432072
(Z)-2-cyano-N-cyclopentyl-3-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)prop-2-enamide
CID 126199886
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126205722
(E)-2-cyano-N-cyclopropyl-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187527
(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196589

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide (CID 84948505) is 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide is Cc1cc(C=C(C#N)C(=O)NC2CC2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is OLWBNFSMDUFKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-7-14(8-15(10-21)20(24)22-16-3-4-16)13(2)23(12)17-5-6-18-19(9-17)26-11-25-18/h5-9,16H,3-4,11H2,1-2H3,(H,22,24).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide?
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 349.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 84948505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).