3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol

C52H54F6N8O5 — CID 164981026

About 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol

3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol (PubChem CID 164981026) has the molecular formula C52H54F6N8O5 and a molecular weight of 985.04 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol
• PubChem CID: 164981026
• Molecular Formula: C52H54F6N8O5
• Molecular Weight: 985.04 g/mol
• Exact Mass: 984.41
• IUPAC Name: 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1
• InChI: InChI=1S/C26H27F3N4O3.C26H27F3N4O2/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17;1-4-32-15-19(26(31-32)34-3)12-21-14-23(25(28)29)30-33(21)24-11-10-20(27)13-22(24)17(2)35-16-18-8-6-5-7-9-18/h5-14,16,24-25,34H,4,15H2,1-3H3;5-11,13-15,17,25H,4,12,16H2,1-3H3/t16-,24?;17-/m11/s1
• InChIKey: FMGQSUGTWXKKLR-BLKYYTJXSA-N
• XLogP: 11.58
• TPSA: 128.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.04
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol?

The IUPAC name of 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol (CID 164981026) is 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol.

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

The canonical SMILES for 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.

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

The InChIKey is FMGQSUGTWXKKLR-BLKYYTJXSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C26H27F3N4O2/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17;1-4-32-15-19(26(31-32)34-3)12-21-14-23(25(28)29)30-33(21)24-11-10-20(27)13-22(24)17(2)35-16-18-8-6-5-7-9-18/h5-14,16,24-25,34H,4,15H2,1-3H3;5-11,13-15,17,25H,4,12,16H2,1-3H3/t16-,24?;17-/m11/s1.

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

3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol has a molecular weight of 985.04 g/mol, XLogP of 11.58, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol is sourced from PubChem (CID 164981026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).