methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate

C19H16N4O3 — CID 168547239

IUPACmethyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1OCc1ccccn1
InChIInChI=1S/C19H16N4O3/c1-25-19(24)18-17(21)13(10-20)11-23(18)15-7-2-3-8-16(15)26-12-14-6-4-5-9-22-14/h2-9,11H,12,21H2,1H3
InChIKeyYRDWVZWQFXPRBM-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.69
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168547239) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168547239
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1OCc1ccccn1
InChIInChI=1S/C19H16N4O3/c1-25-19(24)18-17(21)13(10-20)11-23(18)15-7-2-3-8-16(15)26-12-14-6-4-5-9-22-14/h2-9,11H,12,21H2,1H3
InChIKeyYRDWVZWQFXPRBM-UHFFFAOYSA-N
XLogP2.69
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548043
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
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-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168546827
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate (CID 168547239) is methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1OCc1ccccn1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is YRDWVZWQFXPRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-25-19(24)18-17(21)13(10-20)11-23(18)15-7-2-3-8-16(15)26-12-14-6-4-5-9-22-14/h2-9,11H,12,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).