methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate

C16H14ClN3O4 — CID 168550232

IUPACmethyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-n2cc(C#N)c(N)c2C(=O)OC)cc1Cl
InChIInChI=1S/C16H14ClN3O4/c1-8-4-10(15(21)23-2)11(17)5-12(8)20-7-9(6-18)13(19)14(20)16(22)24-3/h4-5,7H,19H2,1-3H3
InChIKeyCZWOTKRZHYCKDM-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.47
Rot. Bonds3

About methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168550232) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168550232
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Namemethyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-n2cc(C#N)c(N)c2C(=O)OC)cc1Cl
InChIInChI=1S/C16H14ClN3O4/c1-8-4-10(15(21)23-2)11(17)5-12(8)20-7-9(6-18)13(19)14(20)16(22)24-3/h4-5,7H,19H2,1-3H3
InChIKeyCZWOTKRZHYCKDM-UHFFFAOYSA-N
XLogP2.47
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549867
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate (CID 168550232) is methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1cc(C)c(-n2cc(C#N)c(N)c2C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is CZWOTKRZHYCKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-8-4-10(15(21)23-2)11(17)5-12(8)20-7-9(6-18)13(19)14(20)16(22)24-3/h4-5,7H,19H2,1-3H3.
What are the key properties of methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).