methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate

C21H19N3O2 — CID 168548512

IUPACmethyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H19N3O2/c1-13-4-5-16(10-14(13)2)15-6-8-18(9-7-15)24-12-17(11-22)19(23)20(24)21(25)26-3/h4-10,12H,23H2,1-3H3
InChIKeyOJPGKDJLECVREN-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.00
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548512) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
PubChem CID168548512
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H19N3O2/c1-13-4-5-16(10-14(13)2)15-6-8-18(9-7-15)24-12-17(11-22)19(23)20(24)21(25)26-3/h4-10,12H,23H2,1-3H3
InChIKeyOJPGKDJLECVREN-UHFFFAOYSA-N
XLogP4.00
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-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-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-4-cyano-1-[4-[(2-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546631

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate (CID 168548512) is methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is OJPGKDJLECVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-4-5-16(10-14(13)2)15-6-8-18(9-7-15)24-12-17(11-22)19(23)20(24)21(25)26-3/h4-10,12H,23H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).