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

C47H48F6N8O2 — CID 165008113

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

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 165008113) has the molecular formula C47H48F6N8O2 and a molecular weight of 870.94 g/mol. Its IUPAC name is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• PubChem CID: 165008113
• Molecular Formula: C47H48F6N8O2
• Molecular Weight: 870.94 g/mol
• Exact Mass: 870.38
• IUPAC Name: 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• SMILES: C[C@@H](O)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1
• InChI: InChI=1S/C27H27F3N4O.C20H21F3N4O/c1-18(35-17-20-5-3-2-4-6-20)24-12-22(28)9-10-26(24)34-23(13-25(32-34)27(29)30)11-21-14-31-33(16-21)15-19-7-8-19;1-12(28)17-7-15(21)4-5-19(17)27-16(8-18(25-27)20(22)23)6-14-9-24-26(11-14)10-13-2-3-13/h2-6,9-10,12-14,16,18-19,27H,7-8,11,15,17H2,1H3;4-5,7-9,11-13,20,28H,2-3,6,10H2,1H3/t18-;12-/m11/s1
• InChIKey: JGWGESRSRCSQQZ-WQKYGFMSSA-N
• XLogP: 10.62
• TPSA: 100.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.94
LogP ≤ 5	10.62
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]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (CID 165008113) is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

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

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

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

The InChIKey is JGWGESRSRCSQQZ-WQKYGFMSSA-N. The full InChI is InChI=1S/C27H27F3N4O.C20H21F3N4O/c1-18(35-17-20-5-3-2-4-6-20)24-12-22(28)9-10-26(24)34-23(13-25(32-34)27(29)30)11-21-14-31-33(16-21)15-19-7-8-19;1-12(28)17-7-15(21)4-5-19(17)27-16(8-18(25-27)20(22)23)6-14-9-24-26(11-14)10-13-2-3-13/h2-6,9-10,12-14,16,18-19,27H,7-8,11,15,17H2,1H3;4-5,7-9,11-13,20,28H,2-3,6,10H2,1H3/t18-;12-/m11/s1.

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

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 870.94 g/mol, XLogP of 10.62, 17 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]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 165008113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).