methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate

C17H15ClN4O3 — CID 168548965

IUPACmethyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(N2CCCC2=O)ccc1Cl
InChIInChI=1S/C17H15ClN4O3/c1-25-17(24)16-15(20)10(8-19)9-22(16)13-7-11(4-5-12(13)18)21-6-2-3-14(21)23/h4-5,7,9H,2-3,6,20H2,1H3
InChIKeyZQPGBAQMZXYSHJ-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548965) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548965
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Namemethyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(N2CCCC2=O)ccc1Cl
InChIInChI=1S/C17H15ClN4O3/c1-25-17(24)16-15(20)10(8-19)9-22(16)13-7-11(4-5-12(13)18)21-6-2-3-14(21)23/h4-5,7,9H,2-3,6,20H2,1H3
InChIKeyZQPGBAQMZXYSHJ-UHFFFAOYSA-N
XLogP2.50
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546600
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-4-cyano-1-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)pyrrole-2-carboxylate
CID 168546115
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168548965) is methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(N2CCCC2=O)ccc1Cl.
What is the InChIKey of methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is ZQPGBAQMZXYSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-25-17(24)16-15(20)10(8-19)9-22(16)13-7-11(4-5-12(13)18)21-6-2-3-14(21)23/h4-5,7,9H,2-3,6,20H2,1H3.
What are the key properties of methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 358.79 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).