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

C26H19ClF3N5O — CID 130192840

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

3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192840) has the molecular formula C26H19ClF3N5O and a molecular weight of 509.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 130192840
• Molecular Formula: C26H19ClF3N5O
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.12
• IUPAC Name: 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CN(C)c1ccc(-c2cccc(-c3cc(=O)n4[nH]c(C(F)(F)F)c(-c5ccc(Cl)cc5)c4n3)c2)cn1
• InChI: InChI=1S/C26H19ClF3N5O/c1-34(2)21-11-8-18(14-31-21)16-4-3-5-17(12-16)20-13-22(36)35-25(32-20)23(24(33-35)26(28,29)30)15-6-9-19(27)10-7-15/h3-14,33H,1-2H3
• InChIKey: ZVLYJYWTDAXOLG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192840) is 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CN(C)c1ccc(-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-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is ZVLYJYWTDAXOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O/c1-34(2)21-11-8-18(14-31-21)16-4-3-5-17(12-16)20-13-22(36)35-25(32-20)23(24(33-35)26(28,29)30)15-6-9-19(27)10-7-15/h3-14,33H,1-2H3.

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

3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 509.92 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).