3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C27H25N3O5 — CID 162645395

About 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 162645395) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 162645395
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)c1OC
• InChI: InChI=1S/C27H25N3O5/c1-17-11-13-18(14-12-17)20-15-22(19-7-6-10-24(33-2)26(19)34-3)30(28-20)25(31)16-29-21-8-4-5-9-23(21)35-27(29)32/h4-14,22H,15-16H2,1-3H3
• InChIKey: ADQNOUWIKWXCLC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 86.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 162645395) is 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)c1OC.

What is the InChIKey of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is ADQNOUWIKWXCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-17-11-13-18(14-12-17)20-15-22(19-7-6-10-24(33-2)26(19)34-3)30(28-20)25(31)16-29-21-8-4-5-9-23(21)35-27(29)32/h4-14,22H,15-16H2,1-3H3.

What are the key properties of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 471.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 162645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).