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

C49H52F6N8O2 — CID 164947474

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

1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 164947474) has the molecular formula C49H52F6N8O2 and a molecular weight of 899.00 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• PubChem CID: 164947474
• Molecular Formula: C49H52F6N8O2
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.41
• IUPAC Name: 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• SMILES: Cc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)O.Cc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C28H29F3N4O.C21H23F3N4O/c1-18-22(16-34(32-18)15-20-8-9-20)12-24-14-26(28(30)31)33-35(24)27-11-10-23(29)13-25(27)19(2)36-17-21-6-4-3-5-7-21;1-12-15(11-27(25-12)10-14-3-4-14)7-17-9-19(21(23)24)26-28(17)20-6-5-16(22)8-18(20)13(2)29/h3-7,10-11,13-14,16,19-20,28H,8-9,12,15,17H2,1-2H3;5-6,8-9,11,13-14,21,29H,3-4,7,10H2,1-2H3/t19-;13-/m11/s1
• InChIKey: ABSJBNAWZFCVEK-IFAHCUKMSA-N
• XLogP: 11.24
• TPSA: 100.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (CID 164947474) is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

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

The canonical SMILES for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is Cc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)O.Cc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1.

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

The InChIKey is ABSJBNAWZFCVEK-IFAHCUKMSA-N. The full InChI is InChI=1S/C28H29F3N4O.C21H23F3N4O/c1-18-22(16-34(32-18)15-20-8-9-20)12-24-14-26(28(30)31)33-35(24)27-11-10-23(29)13-25(27)19(2)36-17-21-6-4-3-5-7-21;1-12-15(11-27(25-12)10-14-3-4-14)7-17-9-19(21(23)24)26-28(17)20-6-5-16(22)8-18(20)13(2)29/h3-7,10-11,13-14,16,19-20,28H,8-9,12,15,17H2,1-2H3;5-6,8-9,11,13-14,21,29H,3-4,7,10H2,1-2H3/t19-;13-/m11/s1.

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

1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 899.00 g/mol, XLogP of 11.24, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 164947474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).