5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol

C47H46F8N8O2 — CID 165099882

About 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 165099882) has the molecular formula C47H46F8N8O2 and a molecular weight of 906.92 g/mol. Its IUPAC name is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• PubChem CID: 165099882
• Molecular Formula: C47H46F8N8O2
• Molecular Weight: 906.92 g/mol
• Exact Mass: 906.36
• IUPAC Name: 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• SMILES: C[C@@H](O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1
• InChI: InChI=1S/C27H26F4N4O.C20H20F4N4O/c1-18(36-17-20-5-3-2-4-6-20)24-12-22(28)9-10-25(24)35-23(13-26(33-35)27(29,30)31)11-21-14-32-34(16-21)15-19-7-8-19;1-12(29)17-7-15(21)4-5-18(17)28-16(8-19(26-28)20(22,23)24)6-14-9-25-27(11-14)10-13-2-3-13/h2-6,9-10,12-14,16,18-19H,7-8,11,15,17H2,1H3;4-5,7-9,11-13,29H,2-3,6,10H2,1H3/t18-;12-/m11/s1
• InChIKey: YDKXGLKZYANOBQ-WQKYGFMSSA-N
• XLogP: 10.79
• TPSA: 100.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.92
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (CID 165099882) is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

What is the SMILES notation for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The canonical SMILES for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is C[C@@H](O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1.

What is the InChIKey of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The InChIKey is YDKXGLKZYANOBQ-WQKYGFMSSA-N. The full InChI is InChI=1S/C27H26F4N4O.C20H20F4N4O/c1-18(36-17-20-5-3-2-4-6-20)24-12-22(28)9-10-25(24)35-23(13-26(33-35)27(29,30)31)11-21-14-32-34(16-21)15-19-7-8-19;1-12(29)17-7-15(21)4-5-18(17)28-16(8-19(26-28)20(22,23)24)6-14-9-25-27(11-14)10-13-2-3-13/h2-6,9-10,12-14,16,18-19H,7-8,11,15,17H2,1H3;4-5,7-9,11-13,29H,2-3,6,10H2,1H3/t18-;12-/m11/s1.

What are the key properties of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 906.92 g/mol, XLogP of 10.79, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 165099882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).