[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C18H17F6N5O3 — CID 137119340

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 137119340) has the molecular formula C18H17F6N5O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 137119340
• Molecular Formula: C18H17F6N5O3
• Molecular Weight: 465.35 g/mol
• Exact Mass: 465.12
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: NC(=NO)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C18H17F6N5O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-32-16(30)28-2-1-3-29-13(8-28)7-14(26-29)15(25)27-31/h4-7,31H,1-3,8-9H2,(H2,25,27)
• InChIKey: AJKFNDBMZXNINX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 105.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 137119340) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is NC(=NO)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is AJKFNDBMZXNINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-32-16(30)28-2-1-3-29-13(8-28)7-14(26-29)15(25)27-31/h4-7,31H,1-3,8-9H2,(H2,25,27).

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 137119340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).