2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide

C18H18N4O3 — CID 111912262

IUPAC2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)NCC(C)(O)c2ccco2)cc(C#N)n1C
InChIInChI=1S/C18H18N4O3/c1-12-13(8-15(10-20)22(12)3)7-14(9-19)17(23)21-11-18(2,24)16-5-4-6-25-16/h4-8,24H,11H2,1-3H3,(H,21,23)
InChIKeyUJAYPVQIHBGQBO-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.73
Rot. Bonds5

About 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide

2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide (PubChem CID 111912262) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
PubChem CID111912262
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)NCC(C)(O)c2ccco2)cc(C#N)n1C
InChIInChI=1S/C18H18N4O3/c1-12-13(8-15(10-20)22(12)3)7-14(9-19)17(23)21-11-18(2,24)16-5-4-6-25-16/h4-8,24H,11H2,1-3H3,(H,21,23)
InChIKeyUJAYPVQIHBGQBO-UHFFFAOYSA-N
XLogP1.73
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 111520092
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 4562438
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 32955139
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 111596514
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
CID 167829340
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
CID 46547542
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 71888481
(Z)-2-cyano-3-(furan-2-yl)-N-[(2S,3R)-2-hydroxy-2,3-dimethylpentyl]prop-2-enamide
CID 95986991
(Z)-2-cyano-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
CID 132969320
methyl N-[2-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 121085806
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide (CID 111912262) is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide is Cc1c(C=C(C#N)C(=O)NCC(C)(O)c2ccco2)cc(C#N)n1C.
What is the InChIKey of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
The InChIKey is UJAYPVQIHBGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-13(8-15(10-20)22(12)3)7-14(9-19)17(23)21-11-18(2,24)16-5-4-6-25-16/h4-8,24H,11H2,1-3H3,(H,21,23).
What are the key properties of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 111912262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).