[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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C46H56F6N8O4 — CID 162021824

About [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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 162021824) has the molecular formula C46H56F6N8O4 and a molecular weight of 898.99 g/mol. Its IUPAC name is [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-(1-methylpiperidin-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-(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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 162021824
• Molecular Formula: C46H56F6N8O4
• Molecular Weight: 898.99 g/mol
• Exact Mass: 898.43
• IUPAC Name: [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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: Cc1cc(COC(=O)N2CCCn3nc(C4=CCN(C)CC4)cc3C2)cc(C(F)(F)F)c1.Cc1cc(COC(=O)N2CCCn3nc(C4CCN(C)CC4)cc3C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H29F3N4O2.C23H27F3N4O2/c2*1-16-10-17(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/h10-13,18H,3-9,14-15H2,1-2H3;4,10-13H,3,5-9,14-15H2,1-2H3
• InChIKey: YUVPRSFOCIDTPA-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 101.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.99
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [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-(1-methylpiperidin-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-(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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 162021824) is [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-(1-methylpiperidin-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-(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-(1-methylpiperidin-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-(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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(COC(=O)N2CCCn3nc(C4=CCN(C)CC4)cc3C2)cc(C(F)(F)F)c1.Cc1cc(COC(=O)N2CCCn3nc(C4CCN(C)CC4)cc3C2)cc(C(F)(F)F)c1.

What is the InChIKey of [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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is YUVPRSFOCIDTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2.C23H27F3N4O2/c2*1-16-10-17(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/h10-13,18H,3-9,14-15H2,1-2H3;4,10-13H,3,5-9,14-15H2,1-2H3.

What are the key properties of [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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 898.99 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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-(1-methylpiperidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 162021824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).