7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one

C28H24Cl2F7N5O2 — CID 20635748

About 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one

7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 20635748) has the molecular formula C28H24Cl2F7N5O2 and a molecular weight of 666.43 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one
• PubChem CID: 20635748
• Molecular Formula: C28H24Cl2F7N5O2
• Molecular Weight: 666.43 g/mol
• Exact Mass: 665.12
• IUPAC Name: 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one
• SMILES: CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2c(cc(=O)n2CC(F)(F)F)N1CC(F)(F)F
• InChI: InChI=1S/C28H24Cl2F7N5O2/c1-16-24(26(44)39-10-8-38(9-11-39)19-5-3-18(31)4-6-19)25(17-2-7-20(29)21(30)12-17)42-22(40(16)14-27(32,33)34)13-23(43)41(42)15-28(35,36)37/h2-7,12-13,25H,8-11,14-15H2,1H3
• InChIKey: VRTMGQGGSSESPU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 53.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.43
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one?

The IUPAC name of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one (CID 20635748) is 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one.

What is the SMILES notation for 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one?

The canonical SMILES for 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2c(cc(=O)n2CC(F)(F)F)N1CC(F)(F)F.

What is the InChIKey of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one?

The InChIKey is VRTMGQGGSSESPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F7N5O2/c1-16-24(26(44)39-10-8-38(9-11-39)19-5-3-18(31)4-6-19)25(17-2-7-20(29)21(30)12-17)42-22(40(16)14-27(32,33)34)13-23(43)41(42)15-28(35,36)37/h2-7,12-13,25H,8-11,14-15H2,1H3.

What are the key properties of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one?

7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 666.43 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1,4-bis(2,2,2-trifluoroethyl)-7H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 20635748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).