azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate

C20H24Br2N8O5 — CID 165106691

IUPACazane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2cn(C)nc2Br)on1.Cn1cc(Cc2cc(C(N)=O)no2)c(Br)n1.N
InChIInChI=1S/C11H12BrN3O3.C9H9BrN4O2.H3N/c1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12;1-14-4-5(8(10)12-14)2-6-3-7(9(11)15)13-16-6;/h5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H2,11,15);1H3
InChIKeyDXSOGBKKNDKRQL-UHFFFAOYSA-N
MW616.27 g/mol
LogP2.96
Rot. Bonds7

About azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate

azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate (PubChem CID 165106691) has the molecular formula C20H24Br2N8O5 and a molecular weight of 616.27 g/mol. Its IUPAC name is azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameazane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
PubChem CID165106691
Molecular FormulaC20H24Br2N8O5
Molecular Weight616.27 g/mol
Exact Mass614.02
IUPAC Nameazane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2cn(C)nc2Br)on1.Cn1cc(Cc2cc(C(N)=O)no2)c(Br)n1.N
InChIInChI=1S/C11H12BrN3O3.C9H9BrN4O2.H3N/c1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12;1-14-4-5(8(10)12-14)2-6-3-7(9(11)15)13-16-6;/h5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H2,11,15);1H3
InChIKeyDXSOGBKKNDKRQL-UHFFFAOYSA-N
XLogP2.96
TPSA192.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.27
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
CID 164719217
3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide
CID 164968095
(3-Bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanol;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 165018682
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 165028318
3-Bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate
CID 165098969
Ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
CID 165108835

Frequently Asked Questions

What is the IUPAC name of azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate (CID 165106691) is azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(Cc2cn(C)nc2Br)on1.Cn1cc(Cc2cc(C(N)=O)no2)c(Br)n1.N.
What is the InChIKey of azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is DXSOGBKKNDKRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3.C9H9BrN4O2.H3N/c1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12;1-14-4-5(8(10)12-14)2-6-3-7(9(11)15)13-16-6;/h5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H2,11,15);1H3.
What are the key properties of azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 616.27 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 165106691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).