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

C17H14N4O4 — CID 168549615

IUPACmethyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(CO)on2)cc1
InChIInChI=1S/C17H14N4O4/c1-24-17(23)16-15(19)11(7-18)8-21(16)12-4-2-10(3-5-12)14-6-13(9-22)25-20-14/h2-6,8,22H,9,19H2,1H3
InChIKeyYDOAGCWVLBTCLQ-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.87
Rot. Bonds4

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

methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate (PubChem CID 168549615) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
PubChem CID168549615
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(CO)on2)cc1
InChIInChI=1S/C17H14N4O4/c1-24-17(23)16-15(19)11(7-18)8-21(16)12-4-2-10(3-5-12)14-6-13(9-22)25-20-14/h2-6,8,22H,9,19H2,1H3
InChIKeyYDOAGCWVLBTCLQ-UHFFFAOYSA-N
XLogP1.87
TPSA127.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834
methyl 3-amino-4-cyano-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546639

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate (CID 168549615) is methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(CO)on2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate?
The InChIKey is YDOAGCWVLBTCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-24-17(23)16-15(19)11(7-18)8-21(16)12-4-2-10(3-5-12)14-6-13(9-22)25-20-14/h2-6,8,22H,9,19H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).