[7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C24H26Cl2F3N5O — CID 123744750

About [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 123744750) has the molecular formula C24H26Cl2F3N5O and a molecular weight of 528.41 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 123744750
• Molecular Formula: C24H26Cl2F3N5O
• Molecular Weight: 528.41 g/mol
• Exact Mass: 527.15
• IUPAC Name: [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: CC1=Nc2c(C(F)(F)F)cnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C24H26Cl2F3N5O/c1-14-20(23(35)33-10-4-5-16(33)13-32-8-2-3-9-32)21(15-6-7-18(25)19(26)11-15)34-22(31-14)17(12-30-34)24(27,28)29/h6-7,11-12,16,20-21H,2-5,8-10,13H2,1H3/t16-,20?,21?/m0/s1
• InChIKey: VTRBTJRRNPIZBS-ATIQYGATSA-N
• XLogP: 5.61
• TPSA: 53.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 123744750) is [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CC1=Nc2c(C(F)(F)F)cnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is VTRBTJRRNPIZBS-ATIQYGATSA-N. The full InChI is InChI=1S/C24H26Cl2F3N5O/c1-14-20(23(35)33-10-4-5-16(33)13-32-8-2-3-9-32)21(15-6-7-18(25)19(26)11-15)34-22(31-14)17(12-30-34)24(27,28)29/h6-7,11-12,16,20-21H,2-5,8-10,13H2,1H3/t16-,20?,21?/m0/s1.

What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 528.41 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123744750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).