1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
C115H135Cl3F4N20O10 — CID 163656620
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4c(C)cccc4Cl)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(F)cc(Cl)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5ccccc5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C)c4C)C3)CC2)n1
InChIInChI=1S/C27H30N4O2.C23H30N4O2.C22H24ClF3N4O2.C22H27ClN4O2.C21H24ClFN4O2/c1-21(32)25-10-14-31(28-25)26(33)30-16-12-27(13-17-30)11-15-29(20-27)19-22-6-5-9-24(18-22)23-7-3-2-4-8-23;1-17-5-4-6-20(18(17)2)15-25-12-8-23(16-25)9-13-26(14-10-23)22(29)27-11-7-21(24-27)19(3)28;1-15(31)19-2-6-30(27-19)20(32)29-8-4-21(5-9-29)3-7-28(14-21)13-16-10-17(22(24,25)26)12-18(23)11-16;1-16-4-3-5-19(23)18(16)14-25-11-7-22(15-25)8-12-26(13-9-22)21(29)27-10-6-20(24-27)17(2)28;1-15(28)19-2-6-27(24-19)20(29)26-8-4-21(5-9-26)3-7-25(14-21)13-16-10-17(22)12-18(23)11-16/h2-10,14,18H,11-13,15-17,19-20H2,1H3;4-7,11H,8-10,12-16H2,1-3H3;2,6,10-12H,3-5,7-9,13-14H2,1H3;3-6,10H,7-9,11-15H2,1-2H3;2,6,10-12H,3-5,7-9,13-14H2,1H3
InChIKeyIQTIKXZEVXCOKG-UHFFFAOYSA-N
MW2139.83 g/mol
LogP20.92
Rot. Bonds16
About 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163656620) has the molecular formula C115H135Cl3F4N20O10 and a molecular weight of 2139.83 g/mol. Its IUPAC name is 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.
Molecular Properties
| Compound Name | 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone |
|---|---|
| PubChem CID | 163656620 |
| Molecular Formula | C115H135Cl3F4N20O10 |
| Molecular Weight | 2139.83 g/mol |
| Exact Mass | 2136.97 |
| IUPAC Name | 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone |
| SMILES | CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4c(C)cccc4Cl)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(F)cc(Cl)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5ccccc5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C)c4C)C3)CC2)n1 |
| InChI | InChI=1S/C27H30N4O2.C23H30N4O2.C22H24ClF3N4O2.C22H27ClN4O2.C21H24ClFN4O2/c1-21(32)25-10-14-31(28-25)26(33)30-16-12-27(13-17-30)11-15-29(20-27)19-22-6-5-9-24(18-22)23-7-3-2-4-8-23;1-17-5-4-6-20(18(17)2)15-25-12-8-23(16-25)9-13-26(14-10-23)22(29)27-11-7-21(24-27)19(3)28;1-15(31)19-2-6-30(27-19)20(32)29-8-4-21(5-9-29)3-7-28(14-21)13-16-10-17(22(24,25)26)12-18(23)11-16;1-16-4-3-5-19(23)18(16)14-25-11-7-22(15-25)8-12-26(13-9-22)21(29)27-10-6-20(24-27)17(2)28;1-15(28)19-2-6-27(24-19)20(29)26-8-4-21(5-9-26)3-7-25(14-21)13-16-10-17(22)12-18(23)11-16/h2-10,14,18H,11-13,15-17,19-20H2,1H3;4-7,11H,8-10,12-16H2,1-3H3;2,6,10-12H,3-5,7-9,13-14H2,1H3;3-6,10H,7-9,11-15H2,1-2H3;2,6,10-12H,3-5,7-9,13-14H2,1H3 |
| InChIKey | IQTIKXZEVXCOKG-UHFFFAOYSA-N |
| XLogP | 20.92 |
| TPSA | 292.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2139.83 |
| LogP ≤ 5 | 20.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (CID 163656620) is 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4c(C)cccc4Cl)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(F)cc(Cl)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5ccccc5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C)c4C)C3)CC2)n1.
What is the InChIKey of 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is IQTIKXZEVXCOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2.C23H30N4O2.C22H24ClF3N4O2.C22H27ClN4O2.C21H24ClFN4O2/c1-21(32)25-10-14-31(28-25)26(33)30-16-12-27(13-17-30)11-15-29(20-27)19-22-6-5-9-24(18-22)23-7-3-2-4-8-23;1-17-5-4-6-20(18(17)2)15-25-12-8-23(16-25)9-13-26(14-10-23)22(29)27-11-7-21(24-27)19(3)28;1-15(31)19-2-6-30(27-19)20(32)29-8-4-21(5-9-29)3-7-28(14-21)13-16-10-17(22(24,25)26)12-18(23)11-16;1-16-4-3-5-19(23)18(16)14-25-11-7-22(15-25)8-12-26(13-9-22)21(29)27-10-6-20(24-27)17(2)28;1-15(28)19-2-6-27(24-19)20(29)26-8-4-21(5-9-26)3-7-25(14-21)13-16-10-17(22)12-18(23)11-16/h2-10,14,18H,11-13,15-17,19-20H2,1H3;4-7,11H,8-10,12-16H2,1-3H3;2,6,10-12H,3-5,7-9,13-14H2,1H3;3-6,10H,7-9,11-15H2,1-2H3;2,6,10-12H,3-5,7-9,13-14H2,1H3.
What are the key properties of 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2139.83 g/mol, XLogP of 20.92, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-chloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163656620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163656620 — identifiers, structure, computed properties (public domain)
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