1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
C117H151Cl2F2N25O13 — CID 163430327
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC4COCC4C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(C(C)(C)O)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(F)(F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3C4CCC3COC4)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C26H37N5O3.C24H31N5O3.C23H28ClN5O3.C23H29F2N5O2.C21H26ClN5O2/c1-19-5-6-21(24(17-19)29-10-7-22(8-11-29)26(3,4)34)18-28-13-15-30(16-14-28)25(33)31-12-9-23(27-31)20(2)32;1-17-3-4-19(23(11-17)28-13-20-15-32-16-21(20)14-28)12-26-7-9-27(10-8-26)24(31)29-6-5-22(25-29)18(2)30;1-16(30)21-6-7-28(25-21)23(31)27-10-8-26(9-11-27)13-17-2-3-18(24)12-22(17)29-19-4-5-20(29)15-32-14-19;1-17-3-4-19(21(15-17)28-9-6-23(24,25)7-10-28)16-27-11-13-29(14-12-27)22(32)30-8-5-20(26-30)18(2)31;1-16(28)19-6-9-27(23-19)21(29)26-12-10-24(11-13-26)15-17-4-5-18(22)14-20(17)25-7-2-3-8-25/h5-6,9,12,17,22,34H,7-8,10-11,13-16,18H2,1-4H3;3-6,11,20-21H,7-10,12-16H2,1-2H3;2-3,6-7,12,19-20H,4-5,8-11,13-15H2,1H3;3-5,8,15H,6-7,9-14,16H2,1-2H3;4-6,9,14H,2-3,7-8,10-13,15H2,1H3
InChIKeyAPXRZAUINYZMHC-UHFFFAOYSA-N
MW2224.56 g/mol
LogP14.86
Rot. Bonds21
About 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163430327) has the molecular formula C117H151Cl2F2N25O13 and a molecular weight of 2224.56 g/mol. Its IUPAC name is 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
Molecular Properties
| Compound Name | 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
|---|---|
| PubChem CID | 163430327 |
| Molecular Formula | C117H151Cl2F2N25O13 |
| Molecular Weight | 2224.56 g/mol |
| Exact Mass | 2222.13 |
| IUPAC Name | 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
| SMILES | CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC4COCC4C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(C(C)(C)O)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(F)(F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3C4CCC3COC4)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCCC3)CC2)n1 |
| InChI | InChI=1S/C26H37N5O3.C24H31N5O3.C23H28ClN5O3.C23H29F2N5O2.C21H26ClN5O2/c1-19-5-6-21(24(17-19)29-10-7-22(8-11-29)26(3,4)34)18-28-13-15-30(16-14-28)25(33)31-12-9-23(27-31)20(2)32;1-17-3-4-19(23(11-17)28-13-20-15-32-16-21(20)14-28)12-26-7-9-27(10-8-26)24(31)29-6-5-22(25-29)18(2)30;1-16(30)21-6-7-28(25-21)23(31)27-10-8-26(9-11-27)13-17-2-3-18(24)12-22(17)29-19-4-5-20(29)15-32-14-19;1-17-3-4-19(21(15-17)28-9-6-23(24,25)7-10-28)16-27-11-13-29(14-12-27)22(32)30-8-5-20(26-30)18(2)31;1-16(28)19-6-9-27(23-19)21(29)26-12-10-24(11-13-26)15-17-4-5-18(22)14-20(17)25-7-2-3-8-25/h5-6,9,12,17,22,34H,7-8,10-11,13-16,18H2,1-4H3;3-6,11,20-21H,7-10,12-16H2,1-2H3;2-3,6-7,12,19-20H,4-5,8-11,13-15H2,1H3;3-5,8,15H,6-7,9-14,16H2,1-2H3;4-6,9,14H,2-3,7-8,10-13,15H2,1H3 |
| InChIKey | APXRZAUINYZMHC-UHFFFAOYSA-N |
| XLogP | 14.86 |
| TPSA | 347.09 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 159 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2224.56 |
| LogP ≤ 5 | 14.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163430327) is 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC4COCC4C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(C(C)(C)O)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(F)(F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3C4CCC3COC4)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCCC3)CC2)n1.
What is the InChIKey of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is APXRZAUINYZMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3.C24H31N5O3.C23H28ClN5O3.C23H29F2N5O2.C21H26ClN5O2/c1-19-5-6-21(24(17-19)29-10-7-22(8-11-29)26(3,4)34)18-28-13-15-30(16-14-28)25(33)31-12-9-23(27-31)20(2)32;1-17-3-4-19(23(11-17)28-13-20-15-32-16-21(20)14-28)12-26-7-9-27(10-8-26)24(31)29-6-5-22(25-29)18(2)30;1-16(30)21-6-7-28(25-21)23(31)27-10-8-26(9-11-27)13-17-2-3-18(24)12-22(17)29-19-4-5-20(29)15-32-14-19;1-17-3-4-19(21(15-17)28-9-6-23(24,25)7-10-28)16-27-11-13-29(14-12-27)22(32)30-8-5-20(26-30)18(2)31;1-16(28)19-6-9-27(23-19)21(29)26-12-10-24(11-13-26)15-17-4-5-18(22)14-20(17)25-7-2-3-8-25/h5-6,9,12,17,22,34H,7-8,10-11,13-16,18H2,1-4H3;3-6,11,20-21H,7-10,12-16H2,1-2H3;2-3,6-7,12,19-20H,4-5,8-11,13-15H2,1H3;3-5,8,15H,6-7,9-14,16H2,1-2H3;4-6,9,14H,2-3,7-8,10-13,15H2,1H3.
What are the key properties of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2224.56 g/mol, XLogP of 14.86, 21 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163430327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163430327 — identifiers, structure, computed properties (public domain)
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