(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C18H20F3N7O — CID 110233960

About (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 110233960) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 110233960
• Molecular Formula: C18H20F3N7O
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.17
• IUPAC Name: (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)n[nH]1
• InChI: InChI=1S/C18H20F3N7O/c1-10(2)12-6-14(26-25-12)16(29)27-5-3-4-11(8-27)13-7-15(18(19,20)21)28-17(24-13)22-9-23-28/h6-7,9-11H,3-5,8H2,1-2H3,(H,25,26)
• InChIKey: QAJTXMFHPHHYQD-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

The IUPAC name of (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 110233960) is (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is CC(C)c1cc(C(=O)N2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)n[nH]1.

What is the InChIKey of (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

The InChIKey is QAJTXMFHPHHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-10(2)12-6-14(26-25-12)16(29)27-5-3-4-11(8-27)13-7-15(18(19,20)21)28-17(24-13)22-9-23-28/h6-7,9-11H,3-5,8H2,1-2H3,(H,25,26).

What are the key properties of (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 407.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).