methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate

C17H14N4O5 — CID 137353790

IUPACmethyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ncc(-c3c(C)noc3C)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H14N4O5/c1-9-15(10(2)26-20-9)12-6-14(21(23)24)16(19-8-12)11-4-5-13(18-7-11)17(22)25-3/h4-8H,1-3H3
InChIKeyDOHMEGRQAUIQEX-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.11
Rot. Bonds4

About methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate

methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 137353790) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
PubChem CID137353790
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Namemethyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ncc(-c3c(C)noc3C)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H14N4O5/c1-9-15(10(2)26-20-9)12-6-14(21(23)24)16(19-8-12)11-4-5-13(18-7-11)17(22)25-3/h4-8H,1-3H3
InChIKeyDOHMEGRQAUIQEX-UHFFFAOYSA-N
XLogP3.11
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[3,2-b]indole-3-carboxylate
CID 122688323
3,5-dimethyl-4-(6-nitro-3-pyridinyl)-1,2-oxazole
CID 121374373
carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
CID 161085402
2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
CID 121355017
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 126689175
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 154791683
methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059458
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
methyl 3-[[2-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]benzoate
CID 118196395

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate (CID 137353790) is methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ncc(-c3c(C)noc3C)cc2[N+](=O)[O-])cn1.
What is the InChIKey of methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is DOHMEGRQAUIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-9-15(10(2)26-20-9)12-6-14(21(23)24)16(19-8-12)11-4-5-13(18-7-11)17(22)25-3/h4-8H,1-3H3.
What are the key properties of methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate?
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 137353790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).