sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one

C66H69BF6N9NaO9 — CID 158376276

About sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one

sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one (PubChem CID 158376276) has the molecular formula C66H69BF6N9NaO9 and a molecular weight of 1280.12 g/mol. Its IUPAC name is sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one.

Molecular Properties

• Compound Name: sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one
• PubChem CID: 158376276
• Molecular Formula: C66H69BF6N9NaO9
• Molecular Weight: 1280.12 g/mol
• Exact Mass: 1279.51
• IUPAC Name: sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one
• SMILES: C.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C1CCOC1.[BH3-]C#N.[Na+]
• InChI: InChI=1S/C31H29F3N4O4.C29H27F3N4O3.C4H6O2.CH3BN.CH4.Na/c1-19-5-8-27(42-17-20-6-7-22-16-37(11-9-21(22)14-20)23-10-12-41-18-23)24(13-19)26-3-2-4-28(36-26)38-29(31(32,33)34)25(15-35-38)30(39)40;1-3-38-28(37)23-16-34-36(27(23)29(30,31)32)26-6-4-5-24(35-26)22-13-18(2)7-10-25(22)39-17-19-8-9-21-15-33-12-11-20(21)14-19;5-4-1-2-6-3-4;2-1-3;;/h2-8,13-15,23H,9-12,16-18H2,1H3,(H,39,40);4-10,13-14,16,33H,3,11-12,15,17H2,1-2H3;1-3H2;2H3;1H4;/q;;;-1;;+1
• InChIKey: ZPNZVWZSVUPLIG-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 218.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.12
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one?

The IUPAC name of sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one (CID 158376276) is sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one.

What is the SMILES notation for sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one?

The canonical SMILES for sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one is C.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C1CCOC1.[BH3-]C#N.[Na+].

What is the InChIKey of sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one?

The InChIKey is ZPNZVWZSVUPLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O4.C29H27F3N4O3.C4H6O2.CH3BN.CH4.Na/c1-19-5-8-27(42-17-20-6-7-22-16-37(11-9-21(22)14-20)23-10-12-41-18-23)24(13-19)26-3-2-4-28(36-26)38-29(31(32,33)34)25(15-35-38)30(39)40;1-3-38-28(37)23-16-34-36(27(23)29(30,31)32)26-6-4-5-24(35-26)22-13-18(2)7-10-25(22)39-17-19-8-9-21-15-33-12-11-20(21)14-19;5-4-1-2-6-3-4;2-1-3;;/h2-8,13-15,23H,9-12,16-18H2,1H3,(H,39,40);4-10,13-14,16,33H,3,11-12,15,17H2,1-2H3;1-3H2;2H3;1H4;/q;;;-1;;+1.

What are the key properties of sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one?

sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one has a molecular weight of 1280.12 g/mol, XLogP of 7.80, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;cyanoboranuide;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;1-[6-[5-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;oxolan-3-one is sourced from PubChem (CID 158376276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).