3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H16ClF3N4O — CID 130192822

About 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192822) has the molecular formula C25H16ClF3N4O and a molecular weight of 480.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 130192822
• Molecular Formula: C25H16ClF3N4O
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.10
• IUPAC Name: 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1ccc(-c2cccc(-c3cc(=O)n4[nH]c(C(F)(F)F)c(-c5ccc(Cl)cc5)c4n3)c2)cn1
• InChI: InChI=1S/C25H16ClF3N4O/c1-14-5-6-18(13-30-14)16-3-2-4-17(11-16)20-12-21(34)33-24(31-20)22(23(32-33)25(27,28)29)15-7-9-19(26)10-8-15/h2-13,32H,1H3
• InChIKey: SBUHGGSFHZVHTF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192822) is 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2cccc(-c3cc(=O)n4[nH]c(C(F)(F)F)c(-c5ccc(Cl)cc5)c4n3)c2)cn1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is SBUHGGSFHZVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O/c1-14-5-6-18(13-30-14)16-3-2-4-17(11-16)20-12-21(34)33-24(31-20)22(23(32-33)25(27,28)29)15-7-9-19(26)10-8-15/h2-13,32H,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 480.88 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).