[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C40H44BrF6N7O4 — CID 158117508

About [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 158117508) has the molecular formula C40H44BrF6N7O4 and a molecular weight of 880.73 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 158117508
• Molecular Formula: C40H44BrF6N7O4
• Molecular Weight: 880.73 g/mol
• Exact Mass: 879.25
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: Cc1cc(COC(=O)N2CCCn3nc(Br)cc3C2)cc(C(F)(F)F)c1.Cc1cc(COC(=O)N2CCCn3nc(C4=CCN(C)CC4)cc3C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H27F3N4O2.C17H17BrF3N3O2/c1-16-10-17(12-19(11-16)23(24,25)26)15-32-22(31)29-6-3-7-30-20(14-29)13-21(27-30)18-4-8-28(2)9-5-18;1-11-5-12(7-13(6-11)17(19,20)21)10-26-16(25)23-3-2-4-24-14(9-23)8-15(18)22-24/h4,10-13H,3,5-9,14-15H2,1-2H3;5-8H,2-4,9-10H2,1H3
• InChIKey: FRERVMCFLPBDLP-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 97.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.73
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 158117508) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(COC(=O)N2CCCn3nc(Br)cc3C2)cc(C(F)(F)F)c1.Cc1cc(COC(=O)N2CCCn3nc(C4=CCN(C)CC4)cc3C2)cc(C(F)(F)F)c1.

What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is FRERVMCFLPBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2.C17H17BrF3N3O2/c1-16-10-17(12-19(11-16)23(24,25)26)15-32-22(31)29-6-3-7-30-20(14-29)13-21(27-30)18-4-8-28(2)9-5-18;1-11-5-12(7-13(6-11)17(19,20)21)10-26-16(25)23-3-2-4-24-14(9-23)8-15(18)22-24/h4,10-13H,3,5-9,14-15H2,1-2H3;5-8H,2-4,9-10H2,1H3.

What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 880.73 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 158117508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).