ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate

C17H18N4O3 — CID 75371433

IUPACethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2nc(-c3ccncc3)no2)c1C
InChIInChI=1S/C17H18N4O3/c1-4-23-17(22)14-9-11(2)21(12(14)3)10-15-19-16(20-24-15)13-5-7-18-8-6-13/h5-9H,4,10H2,1-3H3
InChIKeyUYEQAGRZVSBVEG-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate (PubChem CID 75371433) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate
PubChem CID75371433
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2nc(-c3ccncc3)no2)c1C
InChIInChI=1S/C17H18N4O3/c1-4-23-17(22)14-9-11(2)21(12(14)3)10-15-19-16(20-24-15)13-5-7-18-8-6-13/h5-9H,4,10H2,1-3H3
InChIKeyUYEQAGRZVSBVEG-UHFFFAOYSA-N
XLogP2.77
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
CID 78849296
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
ethyl 4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 134024394
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanol
CID 37134678
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
CID 55436879
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
ethyl 2-chloro-4-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38152757
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate (CID 75371433) is ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2nc(-c3ccncc3)no2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate?
The InChIKey is UYEQAGRZVSBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-23-17(22)14-9-11(2)21(12(14)3)10-15-19-16(20-24-15)13-5-7-18-8-6-13/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 75371433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).