ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H17N3O2 — CID 92534718

IUPACethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccn2)c1C
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)16-11(2)15(20-12(16)3)9-13(10-18)14-7-5-6-8-19-14/h5-9,20H,4H2,1-3H3/b13-9+
InChIKeyNQSLZIJRWVAPQI-UKTHLTGXSA-N
MW295.34 g/mol
LogP3.27
Rot. Bonds4

About ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 92534718) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID92534718
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccn2)c1C
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)16-11(2)15(20-12(16)3)9-13(10-18)14-7-5-6-8-19-14/h5-9,20H,4H2,1-3H3/b13-9+
InChIKeyNQSLZIJRWVAPQI-UKTHLTGXSA-N
XLogP3.27
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9366221
ethyl pyridine-2-carboxylate
CID 17307
ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9365671
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate
CID 135753584
2-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946812
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]phenoxy]-N-ethylacetamide
CID 60620136
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 92534718) is ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccn2)c1C.
What is the InChIKey of ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NQSLZIJRWVAPQI-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-4-22-17(21)16-11(2)15(20-12(16)3)9-13(10-18)14-7-5-6-8-19-14/h5-9,20H,4H2,1-3H3/b13-9+.
What are the key properties of ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 92534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).