ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate

C17H18ClN3O2 — CID 69080518

IUPACethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate
SMILESCCCc1c(C#N)c(N)n(-c2ccccc2Cl)c1C(=O)OCC
InChIInChI=1S/C17H18ClN3O2/c1-3-7-11-12(10-19)16(20)21(15(11)17(22)23-4-2)14-9-6-5-8-13(14)18/h5-6,8-9H,3-4,7,20H2,1-2H3
InChIKeyBJYVCUIGSXZHJM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.71
Rot. Bonds5

About ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate

ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate (PubChem CID 69080518) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate
PubChem CID69080518
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Nameethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate
SMILESCCCc1c(C#N)c(N)n(-c2ccccc2Cl)c1C(=O)OCC
InChIInChI=1S/C17H18ClN3O2/c1-3-7-11-12(10-19)16(20)21(15(11)17(22)23-4-2)14-9-6-5-8-13(14)18/h5-6,8-9H,3-4,7,20H2,1-2H3
InChIKeyBJYVCUIGSXZHJM-UHFFFAOYSA-N
XLogP3.71
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 39016533
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
CID 107346828
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
CID 143040412
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate
CID 56647864
ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 102538236
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate (CID 69080518) is ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate is CCCc1c(C#N)c(N)n(-c2ccccc2Cl)c1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate?
The InChIKey is BJYVCUIGSXZHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-3-7-11-12(10-19)16(20)21(15(11)17(22)23-4-2)14-9-6-5-8-13(14)18/h5-6,8-9H,3-4,7,20H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate?
ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate is sourced from PubChem (CID 69080518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).