1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C27H29N3O3 — CID 58207202

About 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207202) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
• PubChem CID: 58207202
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
• SMILES: Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(-c3ccc(OC(C)C)cc3)n2n1
• InChI: InChI=1S/C27H29N3O3/c1-17(2)33-23-12-8-19(9-13-23)24-15-22(28-26-14-18(3)29-30(24)26)16-25(31)20-6-10-21(11-7-20)27(4,5)32/h6-15,17,32H,16H2,1-5H3
• InChIKey: GJRSBPLSYIXBOJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207202) is 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(-c3ccc(OC(C)C)cc3)n2n1.

What is the InChIKey of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

The InChIKey is GJRSBPLSYIXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17(2)33-23-12-8-19(9-13-23)24-15-22(28-26-14-18(3)29-30(24)26)16-25(31)20-6-10-21(11-7-20)27(4,5)32/h6-15,17,32H,16H2,1-5H3.

What are the key properties of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 443.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[2-methyl-7-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).