11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C28H30N6O4 — CID 123893479

About 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 123893479) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

• Compound Name: 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
• PubChem CID: 123893479
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
• SMILES: CCC(C)n1cc(-c2cc3n(c2)CC2(c4ccc(OC)cc4)N(C(=O)c4conc4C)CCN2C3=O)cn1
• InChI: InChI=1S/C28H30N6O4/c1-5-18(2)34-15-21(13-29-34)20-12-25-27(36)33-11-10-32(26(35)24-16-38-30-19(24)3)28(33,17-31(25)14-20)22-6-8-23(37-4)9-7-22/h6-9,12-16,18H,5,10-11,17H2,1-4H3
• InChIKey: KQMHOPZRVSCWFU-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 98.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?

The IUPAC name of 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 123893479) is 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

What is the SMILES notation for 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?

The canonical SMILES for 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is CCC(C)n1cc(-c2cc3n(c2)CC2(c4ccc(OC)cc4)N(C(=O)c4conc4C)CCN2C3=O)cn1.

What is the InChIKey of 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?

The InChIKey is KQMHOPZRVSCWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-5-18(2)34-15-21(13-29-34)20-12-25-27(36)33-11-10-32(26(35)24-16-38-30-19(24)3)28(33,17-31(25)14-20)22-6-8-23(37-4)9-7-22/h6-9,12-16,18H,5,10-11,17H2,1-4H3.

What are the key properties of 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?

11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 514.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 123893479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).