2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C21H20N4O3 — CID 171333469

IUPAC2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3cc(C)on3)c2C)c1
InChIInChI=1S/C21H20N4O3/c1-13-8-16(15(3)25(13)18-6-5-7-19(11-18)27-4)10-17(12-22)21(26)23-20-9-14(2)28-24-20/h5-11H,1-4H3,(H,23,24,26)
InChIKeyYJQQQOKAMJMCAA-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.94
Rot. Bonds5

About 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 171333469) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID171333469
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3cc(C)on3)c2C)c1
InChIInChI=1S/C21H20N4O3/c1-13-8-16(15(3)25(13)18-6-5-7-19(11-18)27-4)10-17(12-22)21(26)23-20-9-14(2)28-24-20/h5-11H,1-4H3,(H,23,24,26)
InChIKeyYJQQQOKAMJMCAA-UHFFFAOYSA-N
XLogP3.94
TPSA93.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917863
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917957
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 171332999
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 171333469) is 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is COc1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3cc(C)on3)c2C)c1.
What is the InChIKey of 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is YJQQQOKAMJMCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-8-16(15(3)25(13)18-6-5-7-19(11-18)27-4)10-17(12-22)21(26)23-20-9-14(2)28-24-20/h5-11H,1-4H3,(H,23,24,26).
What are the key properties of 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 376.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 171333469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).