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

C19H29F3N4O — CID 136761269

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

1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 136761269) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 136761269
• Molecular Formula: C19H29F3N4O
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.23
• IUPAC Name: 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)CC1
• InChI: InChI=1S/C19H29F3N4O/c1-4-5-18(27)25-8-6-13(7-9-25)15-11-17-23-14(12(2)3)10-16(19(20,21)22)26(17)24-15/h11-14,16,23H,4-10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: BNWGPTYZZDGMKV-GOEBONIOSA-N
• XLogP: 4.33
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one (CID 136761269) is 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one.

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

The canonical SMILES for 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)CC1.

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

The InChIKey is BNWGPTYZZDGMKV-GOEBONIOSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-4-5-18(27)25-8-6-13(7-9-25)15-11-17-23-14(12(2)3)10-16(19(20,21)22)26(17)24-15/h11-14,16,23H,4-10H2,1-3H3/t14-,16+/m0/s1.

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

1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 386.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 136761269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).