1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one

C29H32N6O3 — CID 91338947

About 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one

1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one (PubChem CID 91338947) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one.

Molecular Properties

• Compound Name: 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one
• PubChem CID: 91338947
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one
• SMILES: C=C(CC)C(=O)c1c(C2CCN(C(=O)C(C)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1C
• InChI: InChI=1S/C29H32N6O3/c1-5-18(2)27(37)25-19(3)35-28(32-26(25)21-11-13-33(14-12-21)29(38)20(4)36)24(16-31-35)22-15-30-34(17-22)23-9-7-6-8-10-23/h6-10,15-17,20-21,36H,2,5,11-14H2,1,3-4H3
• InChIKey: MUIUDMHEBAVJHM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one?

The IUPAC name of 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one (CID 91338947) is 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one.

What is the SMILES notation for 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one?

The canonical SMILES for 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1c(C2CCN(C(=O)C(C)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1C.

What is the InChIKey of 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one?

The InChIKey is MUIUDMHEBAVJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-18(2)27(37)25-19(3)35-28(32-26(25)21-11-13-33(14-12-21)29(38)20(4)36)24(16-31-35)22-15-30-34(17-22)23-9-7-6-8-10-23/h6-10,15-17,20-21,36H,2,5,11-14H2,1,3-4H3.

What are the key properties of 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one?

1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one has a molecular weight of 512.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(2-hydroxypropanoyl)piperidin-4-yl]-7-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-methylidenebutan-1-one is sourced from PubChem (CID 91338947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).