5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide

C22H31BrN4O4 — CID 118511028

About 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide

5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118511028) has the molecular formula C22H31BrN4O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 118511028
• Molecular Formula: C22H31BrN4O4
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.15
• IUPAC Name: 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CC(Br)C(C)CO1
• InChI: InChI=1S/C22H31BrN4O4/c1-12-11-30-17(10-16(12)23)20-13(2)18(25-31-20)21(28)24-19-14(3)26(4)27(22(19)29)15-8-6-5-7-9-15/h12,15-17H,5-11H2,1-4H3,(H,24,28)
• InChIKey: SGMDUSNPYFXLQE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (CID 118511028) is 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CC(Br)C(C)CO1.

What is the InChIKey of 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is SGMDUSNPYFXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN4O4/c1-12-11-30-17(10-16(12)23)20-13(2)18(25-31-20)21(28)24-19-14(3)26(4)27(22(19)29)15-8-6-5-7-9-15/h12,15-17H,5-11H2,1-4H3,(H,24,28).

What are the key properties of 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118511028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).