methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate

C20H17N3O3 — CID 168548362

IUPACmethyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C)c1Oc1ccccc1
InChIInChI=1S/C20H17N3O3/c1-13-7-6-10-16(19(13)26-15-8-4-3-5-9-15)23-12-14(11-21)17(22)18(23)20(24)25-2/h3-10,12H,22H2,1-2H3
InChIKeyDZWPZCRQRYGDKS-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.82
Rot. Bonds4

About methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate (PubChem CID 168548362) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
PubChem CID168548362
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C)c1Oc1ccccc1
InChIInChI=1S/C20H17N3O3/c1-13-7-6-10-16(19(13)26-15-8-4-3-5-9-15)23-12-14(11-21)17(22)18(23)20(24)25-2/h3-10,12H,22H2,1-2H3
InChIKeyDZWPZCRQRYGDKS-UHFFFAOYSA-N
XLogP3.82
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
CID 168547352

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate (CID 168548362) is methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(C)c1Oc1ccccc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is DZWPZCRQRYGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-7-6-10-16(19(13)26-15-8-4-3-5-9-15)23-12-14(11-21)17(22)18(23)20(24)25-2/h3-10,12H,22H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).