[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
C83H94Cl2F10N16O7S — CID 157312886
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4c(F)cccc4C(F)(F)F)CC3)n[nH]c2C1.CCN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1.CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)cc4C(F)(F)F)CC3)c2C1.O=C(c1n[nH]c2c1CN(CC1CC1)CC2)N1CCC(c2cccc(F)c2Cl)CC1
InChIInChI=1S/C22H26ClFN4O.C21H22F4N4O2.C20H24ClFN4O.C20H22F4N4O3S/c23-20-16(2-1-3-18(20)24)15-6-10-28(11-7-15)22(29)21-17-13-27(12-14-4-5-14)9-8-19(17)25-26-21;1-12(30)29-10-7-14-17(11-29)26-27-19(14)20(31)28-8-5-13(6-9-28)18-15(21(23,24)25)3-2-4-16(18)22;1-2-25-9-8-17-15(12-25)19(24-23-17)20(27)26-10-6-13(7-11-26)14-4-3-5-16(22)18(14)21;1-32(30,31)28-9-6-17-15(11-28)18(26-25-17)19(29)27-7-4-12(5-8-27)14-3-2-13(21)10-16(14)20(22,23)24/h1-3,14-15H,4-13H2,(H,25,26);2-4,13H,5-11H2,1H3,(H,26,27);3-5,13H,2,6-12H2,1H3,(H,23,24);2-3,10,12H,4-9,11H2,1H3,(H,25,26)
InChIKeyBDFZVSGYUKDYRI-UHFFFAOYSA-N
MW1720.72 g/mol
LogP13.99
Rot. Bonds12
About [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 157312886) has the molecular formula C83H94Cl2F10N16O7S and a molecular weight of 1720.72 g/mol. Its IUPAC name is [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
Molecular Properties
| Compound Name | [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone |
|---|---|
| PubChem CID | 157312886 |
| Molecular Formula | C83H94Cl2F10N16O7S |
| Molecular Weight | 1720.72 g/mol |
| Exact Mass | 1718.64 |
| IUPAC Name | [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone |
| SMILES | CC(=O)N1CCc2c(C(=O)N3CCC(c4c(F)cccc4C(F)(F)F)CC3)n[nH]c2C1.CCN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1.CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)cc4C(F)(F)F)CC3)c2C1.O=C(c1n[nH]c2c1CN(CC1CC1)CC2)N1CCC(c2cccc(F)c2Cl)CC1 |
| InChI | InChI=1S/C22H26ClFN4O.C21H22F4N4O2.C20H24ClFN4O.C20H22F4N4O3S/c23-20-16(2-1-3-18(20)24)15-6-10-28(11-7-15)22(29)21-17-13-27(12-14-4-5-14)9-8-19(17)25-26-21;1-12(30)29-10-7-14-17(11-29)26-27-19(14)20(31)28-8-5-13(6-9-28)18-15(21(23,24)25)3-2-4-16(18)22;1-2-25-9-8-17-15(12-25)19(24-23-17)20(27)26-10-6-13(7-11-26)14-4-3-5-16(22)18(14)21;1-32(30,31)28-9-6-17-15(11-28)18(26-25-17)19(29)27-7-4-12(5-8-27)14-3-2-13(21)10-16(14)20(22,23)24/h1-3,14-15H,4-13H2,(H,25,26);2-4,13H,5-11H2,1H3,(H,26,27);3-5,13H,2,6-12H2,1H3,(H,23,24);2-3,10,12H,4-9,11H2,1H3,(H,25,26) |
| InChIKey | BDFZVSGYUKDYRI-UHFFFAOYSA-N |
| XLogP | 13.99 |
| TPSA | 260.13 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 119 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1720.72 |
| LogP ≤ 5 | 13.99 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 157312886) is [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CC(=O)N1CCc2c(C(=O)N3CCC(c4c(F)cccc4C(F)(F)F)CC3)n[nH]c2C1.CCN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1.CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)cc4C(F)(F)F)CC3)c2C1.O=C(c1n[nH]c2c1CN(CC1CC1)CC2)N1CCC(c2cccc(F)c2Cl)CC1.
What is the InChIKey of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is BDFZVSGYUKDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O.C21H22F4N4O2.C20H24ClFN4O.C20H22F4N4O3S/c23-20-16(2-1-3-18(20)24)15-6-10-28(11-7-15)22(29)21-17-13-27(12-14-4-5-14)9-8-19(17)25-26-21;1-12(30)29-10-7-14-17(11-29)26-27-19(14)20(31)28-8-5-13(6-9-28)18-15(21(23,24)25)3-2-4-16(18)22;1-2-25-9-8-17-15(12-25)19(24-23-17)20(27)26-10-6-13(7-11-26)14-4-3-5-16(22)18(14)21;1-32(30,31)28-9-6-17-15(11-28)18(26-25-17)19(29)27-7-4-12(5-8-27)14-3-2-13(21)10-16(14)20(22,23)24/h1-3,14-15H,4-13H2,(H,25,26);2-4,13H,5-11H2,1H3,(H,26,27);3-5,13H,2,6-12H2,1H3,(H,23,24);2-3,10,12H,4-9,11H2,1H3,(H,25,26).
What are the key properties of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 1720.72 g/mol, XLogP of 13.99, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;1-[3-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 157312886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157312886 — identifiers, structure, computed properties (public domain)
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