2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone

C21H29F3N6O — CID 136761290

About 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 136761290) has the molecular formula C21H29F3N6O and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 136761290
• Molecular Formula: C21H29F3N6O
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.24
• IUPAC Name: 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: Cc1cnn(CC(=O)N2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N4)CC2)c1
• InChI: InChI=1S/C21H29F3N6O/c1-13(2)16-8-18(21(22,23)24)30-19(26-16)9-17(27-30)15-4-6-28(7-5-15)20(31)12-29-11-14(3)10-25-29/h9-11,13,15-16,18,26H,4-8,12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: BXEGNDBFDVYGGX-FUHWJXTLSA-N
• XLogP: 3.74
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 136761290) is 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone is Cc1cnn(CC(=O)N2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N4)CC2)c1.

What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is BXEGNDBFDVYGGX-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H29F3N6O/c1-13(2)16-8-18(21(22,23)24)30-19(26-16)9-17(27-30)15-4-6-28(7-5-15)20(31)12-29-11-14(3)10-25-29/h9-11,13,15-16,18,26H,4-8,12H2,1-3H3/t16-,18+/m0/s1.

What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?

2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 438.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136761290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).