About 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole
1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole (PubChem CID 164719071) has the molecular formula C28H29F3N4O
and a molecular weight of 494.56 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.
Molecular Properties
| Compound Name | 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole |
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| PubChem CID | 164719071 |
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| Molecular Formula | C28H29F3N4O |
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| Molecular Weight | 494.56 g/mol |
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| Exact Mass | 494.23 |
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| IUPAC Name | 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole |
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| SMILES | Cc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1 |
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| InChI | InChI=1S/C28H29F3N4O/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/h3-7,10-11,13-14,16,19-20,28H,8-9,12,15,17H2,1-2H3/t19-/m1/s1 |
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| InChIKey | QQOYIJFTPGHOPQ-LJQANCHMSA-N |
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| XLogP | 6.73 |
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| TPSA | 44.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.56 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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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?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole (CID 164719071) is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole.
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?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole is 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?
The InChIKey is QQOYIJFTPGHOPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29F3N4O/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/h3-7,10-11,13-14,16,19-20,28H,8-9,12,15,17H2,1-2H3/t19-/m1/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?
1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole has a molecular weight of 494.56 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 164719071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).