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

C18H16Br2N8O3 — CID 165028318

IUPAC5-[(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
SMILESCn1cc(Cc2cc(C#N)no2)c(Br)n1.Cn1cc(Cc2cc(C(N)=O)no2)c(Br)n1
InChIInChI=1S/C9H9BrN4O2.C9H7BrN4O/c1-14-4-5(8(10)12-14)2-6-3-7(9(11)15)13-16-6;1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3-4H,2H2,1H3,(H2,11,15);3,5H,2H2,1H3
InChIKeyMFYHHVZJJJLZGX-UHFFFAOYSA-N
MW552.19 g/mol
LogP2.49
Rot. Bonds5

About 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

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 (PubChem CID 165028318) has the molecular formula C18H16Br2N8O3 and a molecular weight of 552.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID165028318
Molecular FormulaC18H16Br2N8O3
Molecular Weight552.19 g/mol
Exact Mass549.97
IUPAC Name5-[(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
SMILESCn1cc(Cc2cc(C#N)no2)c(Br)n1.Cn1cc(Cc2cc(C(N)=O)no2)c(Br)n1
InChIInChI=1S/C9H9BrN4O2.C9H7BrN4O/c1-14-4-5(8(10)12-14)2-6-3-7(9(11)15)13-16-6;1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3-4H,2H2,1H3,(H2,11,15);3,5H,2H2,1H3
InChIKeyMFYHHVZJJJLZGX-UHFFFAOYSA-N
XLogP2.49
TPSA154.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 164719206
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
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper
CID 164971094
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
CID 165003140
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Cc2cc(C#N)no2)c(Br)n1.Cn1cc(Cc2cc(C(N)=O)no2)c(Br)n1.
What is the InChIKey of 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?
The InChIKey is MFYHHVZJJJLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2.C9H7BrN4O/c1-14-4-5(8(10)12-14)2-6-3-7(9(11)15)13-16-6;1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3-4H,2H2,1H3,(H2,11,15);3,5H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 552.19 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165028318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).