[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C25H24ClF4N5O2 — CID 2884446

About [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 2884446) has the molecular formula C25H24ClF4N5O2 and a molecular weight of 537.95 g/mol. Its IUPAC name is [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 2884446
• Molecular Formula: C25H24ClF4N5O2
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.16
• IUPAC Name: [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(Cl)c3N2)cc1
• InChI: InChI=1S/C25H24ClF4N5O2/c1-37-18-8-2-15(3-9-18)19-14-20(25(28,29)30)35-23(31-19)21(26)22(32-35)24(36)34-12-10-33(11-13-34)17-6-4-16(27)5-7-17/h2-9,19-20,31H,10-14H2,1H3
• InChIKey: SKMQZRVQOFCKSP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 2884446) is [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(Cl)c3N2)cc1.

What is the InChIKey of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is SKMQZRVQOFCKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5O2/c1-37-18-8-2-15(3-9-18)19-14-20(25(28,29)30)35-23(31-19)21(26)22(32-35)24(36)34-12-10-33(11-13-34)17-6-4-16(27)5-7-17/h2-9,19-20,31H,10-14H2,1H3.

What are the key properties of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 537.95 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2884446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).