ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)

C94H130F6N12O9P2 — CID 158808746

About ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)

ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane) (PubChem CID 158808746) has the molecular formula C94H130F6N12O9P2 and a molecular weight of 1748.08 g/mol. Its IUPAC name is ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane).

Molecular Properties

• Compound Name: ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)
• PubChem CID: 158808746
• Molecular Formula: C94H130F6N12O9P2
• Molecular Weight: 1748.08 g/mol
• Exact Mass: 1746.95
• IUPAC Name: ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)
• SMILES: CCCCP(CCCC)CCCC.CCCCP(CCCC)CCCC.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.CN1CCc2cc(CO)ccc2C1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C28H25F3N4O3.C19H16F3N3O3.C12H20N4O2.2C12H27P.C11H15NO/c1-17-6-9-24(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37);4-10,26H,3H2,1-2H3;1-10H2;2*4-12H2,1-3H3;2-3,6,13H,4-5,7-8H2,1H3
• InChIKey: IUKHECNTYBZROS-UHFFFAOYSA-N
• XLogP: 23.22
• TPSA: 246.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.08
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)?

The IUPAC name of ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane) (CID 158808746) is ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane).

What is the SMILES notation for ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)?

The canonical SMILES for ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane) is CCCCP(CCCC)CCCC.CCCCP(CCCC)CCCC.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.CN1CCc2cc(CO)ccc2C1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.

What is the InChIKey of ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)?

The InChIKey is IUKHECNTYBZROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3.C19H16F3N3O3.C12H20N4O2.2C12H27P.C11H15NO/c1-17-6-9-24(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37);4-10,26H,3H2,1-2H3;1-10H2;2*4-12H2,1-3H3;2-3,6,13H,4-5,7-8H2,1H3.

What are the key properties of ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane)?

ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane) has a molecular weight of 1748.08 g/mol, XLogP of 23.22, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;bis(tributylphosphane) is sourced from PubChem (CID 158808746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).