[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride

C25H29Cl2F3N6O3 — CID 140622516

About [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride

[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride (PubChem CID 140622516) has the molecular formula C25H29Cl2F3N6O3 and a molecular weight of 589.45 g/mol. Its IUPAC name is [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride.

Molecular Properties

• Compound Name: [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride
• PubChem CID: 140622516
• Molecular Formula: C25H29Cl2F3N6O3
• Molecular Weight: 589.45 g/mol
• Exact Mass: 588.16
• IUPAC Name: [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride
• SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccnc(C(=O)N5CCNCC5)c4)cc3N2)cc1OC.Cl.Cl
• InChI: InChI=1S/C25H27F3N6O3.2ClH/c1-36-20-4-3-15(12-21(20)37-2)17-13-22(25(26,27)28)34-23(31-17)14-18(32-34)16-5-6-30-19(11-16)24(35)33-9-7-29-8-10-33;;/h3-6,11-12,14,17,22,29,31H,7-10,13H2,1-2H3;2*1H
• InChIKey: UEXONMOYMDSUCV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride?

The IUPAC name of [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride (CID 140622516) is [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride.

What is the SMILES notation for [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride?

The canonical SMILES for [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccnc(C(=O)N5CCNCC5)c4)cc3N2)cc1OC.Cl.Cl.

What is the InChIKey of [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride?

The InChIKey is UEXONMOYMDSUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3.2ClH/c1-36-20-4-3-15(12-21(20)37-2)17-13-22(25(26,27)28)34-23(31-17)14-18(32-34)16-5-6-30-19(11-16)24(35)33-9-7-29-8-10-33;;/h3-6,11-12,14,17,22,29,31H,7-10,13H2,1-2H3;2*1H.

What are the key properties of [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride?

[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride has a molecular weight of 589.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride is sourced from PubChem (CID 140622516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).