ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate

C19H16ClN3O2 — CID 2535181

IUPACethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=C(C#N)C#N)c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-3-25-19(24)18-12(2)23-17(9-14(10-21)11-22)16(18)8-13-5-4-6-15(20)7-13/h4-7,9,23H,3,8H2,1-2H3
InChIKeyQUZUYUCEJHMZQI-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 2535181) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID2535181
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Nameethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=C(C#N)C#N)c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-3-25-19(24)18-12(2)23-17(9-14(10-21)11-22)16(18)8-13-5-4-6-15(20)7-13/h4-7,9,23H,3,8H2,1-2H3
InChIKeyQUZUYUCEJHMZQI-UHFFFAOYSA-N
XLogP4.17
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 70535337
ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate
CID 88740548
ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3949229
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 165177655
ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2729923
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
methyl 4-[(3-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 18871108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 2535181) is ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C=C(C#N)C#N)c1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is QUZUYUCEJHMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-3-25-19(24)18-12(2)23-17(9-14(10-21)11-22)16(18)8-13-5-4-6-15(20)7-13/h4-7,9,23H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2535181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).