methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C32H38N6O3 — CID 144902763

About methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 144902763) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
• PubChem CID: 144902763
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
• SMILES: C=CCCc1ccn(-c2cccc(-c3cc4nc(C)c(CC(=O)OC)c(N5CCC(C)(OCC=C)CC5)n4n3)c2)n1
• InChI: InChI=1S/C32H38N6O3/c1-6-8-11-25-13-16-37(34-25)26-12-9-10-24(20-26)28-22-29-33-23(3)27(21-30(39)40-5)31(38(29)35-28)36-17-14-32(4,15-18-36)41-19-7-2/h6-7,9-10,12-13,16,20,22H,1-2,8,11,14-15,17-19,21H2,3-5H3
• InChIKey: HKFCOABBFXGXQA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 86.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The IUPAC name of methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 144902763) is methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

What is the SMILES notation for methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is C=CCCc1ccn(-c2cccc(-c3cc4nc(C)c(CC(=O)OC)c(N5CCC(C)(OCC=C)CC5)n4n3)c2)n1.

What is the InChIKey of methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The InChIKey is HKFCOABBFXGXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-6-8-11-25-13-16-37(34-25)26-12-9-10-24(20-26)28-22-29-33-23(3)27(21-30(39)40-5)31(38(29)35-28)36-17-14-32(4,15-18-36)41-19-7-2/h6-7,9-10,12-13,16,20,22H,1-2,8,11,14-15,17-19,21H2,3-5H3.

What are the key properties of methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 554.70 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 144902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).