[4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C22H22F3N7O4 — CID 91933927

About [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 91933927) has the molecular formula C22H22F3N7O4 and a molecular weight of 505.46 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
• PubChem CID: 91933927
• Molecular Formula: C22H22F3N7O4
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.17
• IUPAC Name: [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
• SMILES: O=C(OCc1ccc(OC(F)(F)F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
• InChI: InChI=1S/C22H22F3N7O4/c23-22(24,25)36-16-3-1-14(2-4-16)13-35-21(34)30-7-5-15-11-18(28-32(15)10-9-30)20(33)31-8-6-17-19(12-31)27-29-26-17/h1-4,11H,5-10,12-13H2,(H,26,27,29)
• InChIKey: RHVPVDFZBJWINL-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 91933927) is [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.

What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

The InChIKey is RHVPVDFZBJWINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O4/c23-22(24,25)36-16-3-1-14(2-4-16)13-35-21(34)30-7-5-15-11-18(28-32(15)10-9-30)20(33)31-8-6-17-19(12-31)27-29-26-17/h1-4,11H,5-10,12-13H2,(H,26,27,29).

What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

[4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 505.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 91933927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).