methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate

C20H21BN4O4 — CID 168547783

IUPACmethyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C#N)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H21BN4O4/c1-19(2)20(3,4)29-21(28-19)14-6-12(9-22)7-15(8-14)25-11-13(10-23)16(24)17(25)18(26)27-5/h6-8,11H,24H2,1-5H3
InChIKeyCEUZSLPJEVXJAD-UHFFFAOYSA-N
MW392.22 g/mol
LogP1.89
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168547783) has the molecular formula C20H21BN4O4 and a molecular weight of 392.22 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168547783
Molecular FormulaC20H21BN4O4
Molecular Weight392.22 g/mol
Exact Mass392.17
IUPAC Namemethyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C#N)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H21BN4O4/c1-19(2)20(3,4)29-21(28-19)14-6-12(9-22)7-15(8-14)25-11-13(10-23)16(24)17(25)18(26)27-5/h6-8,11H,24H2,1-5H3
InChIKeyCEUZSLPJEVXJAD-UHFFFAOYSA-N
XLogP1.89
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549504
methyl 3-amino-4-cyano-1-[2-methyl-6-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546504
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547122
[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
CID 168548363
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-1-(2-chloro-4-cyano-6-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546792
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (CID 168547783) is methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C#N)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is CEUZSLPJEVXJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4O4/c1-19(2)20(3,4)29-21(28-19)14-6-12(9-22)7-15(8-14)25-11-13(10-23)16(24)17(25)18(26)27-5/h6-8,11H,24H2,1-5H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 392.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).