(Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one

C21H24F2N6O2 — CID 70801970

About (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one

(Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one (PubChem CID 70801970) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one
• PubChem CID: 70801970
• Molecular Formula: C21H24F2N6O2
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.19
• IUPAC Name: (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one
• SMILES: CC(C)(O)Cn1cc(/C=C\C(=O)c2cnn3cccnc23)c(N2CCCC(F)(F)C2)n1
• InChI: InChI=1S/C21H24F2N6O2/c1-20(2,31)13-28-12-15(18(26-28)27-9-3-7-21(22,23)14-27)5-6-17(30)16-11-25-29-10-4-8-24-19(16)29/h4-6,8,10-12,31H,3,7,9,13-14H2,1-2H3/b6-5-
• InChIKey: JIBZGDUKBOKWEN-WAYWQWQTSA-N
• XLogP: 2.83
• TPSA: 88.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	2.83
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 (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one?

The IUPAC name of (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one (CID 70801970) is (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one?

The canonical SMILES for (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one is CC(C)(O)Cn1cc(/C=C\C(=O)c2cnn3cccnc23)c(N2CCCC(F)(F)C2)n1.

What is the InChIKey of (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one?

The InChIKey is JIBZGDUKBOKWEN-WAYWQWQTSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-20(2,31)13-28-12-15(18(26-28)27-9-3-7-21(22,23)14-27)5-6-17(30)16-11-25-29-10-4-8-24-19(16)29/h4-6,8,10-12,31H,3,7,9,13-14H2,1-2H3/b6-5-.

What are the key properties of (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one?

(Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one has a molecular weight of 430.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one is sourced from PubChem (CID 70801970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).