carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride

C83H114Cl8F3N17O5 — CID 161464440

About carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride

carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride (PubChem CID 161464440) has the molecular formula C83H114Cl8F3N17O5 and a molecular weight of 1770.56 g/mol. Its IUPAC name is carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride.

Molecular Properties

• Compound Name: carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride
• PubChem CID: 161464440
• Molecular Formula: C83H114Cl8F3N17O5
• Molecular Weight: 1770.56 g/mol
• Exact Mass: 1765.66
• IUPAC Name: carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride
• SMILES: C.C.C.CCN1CCCC(C2CCN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)CC2C)C1.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3CCC(N4CCC[C@H]4CO)CC3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCNC4)C(C)C3)cnc12.Cl.Cl.O=C(O)C(F)(F)F.O=C=O
• InChI: InChI=1S/C27H36Cl2N6.C25H32Cl2N6.C25H31Cl2N5O.C2HF3O2.CO2.3CH4.2ClH/c1-5-33-11-6-7-20(16-33)22-10-12-34(15-17(22)2)25-14-30-26-18(3)32-35(27(26)31-25)19(4)23-9-8-21(28)13-24(23)29;1-15-14-32(10-8-20(15)18-5-4-9-28-12-18)23-13-29-24-16(2)31-33(25(24)30-23)17(3)21-7-6-19(26)11-22(21)27;1-15-24-25(32(30-15)16(2)21-10-7-18(26)12-22(21)27)29-23(13-28-24)17-5-8-19(9-6-17)31-11-3-4-20(31)14-33;3-2(4,5)1(6)7;2-1-3;;;;;/h8-9,13-14,17,19-20,22H,5-7,10-12,15-16H2,1-4H3;6-7,11,13,15,17-18,20,28H,4-5,8-10,12,14H2,1-3H3;7,10,12-13,16-17,19-20,33H,3-6,8-9,11,14H2,1-2H3;(H,6,7);;3*1H4;2*1H/t17?,19-,20?,22?;15?,17-,18?,20?;16-,17?,19?,20+;;;;;;;/m111......./s1
• InChIKey: KMDNMPMYEKEMIH-MCOXUFTASA-N
• XLogP: 20.09
• TPSA: 247.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.56
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride?

The IUPAC name of carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride (CID 161464440) is carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride.

What is the SMILES notation for carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride?

The canonical SMILES for carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride is C.C.C.CCN1CCCC(C2CCN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)CC2C)C1.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3CCC(N4CCC[C@H]4CO)CC3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCNC4)C(C)C3)cnc12.Cl.Cl.O=C(O)C(F)(F)F.O=C=O.

What is the InChIKey of carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride?

The InChIKey is KMDNMPMYEKEMIH-MCOXUFTASA-N. The full InChI is InChI=1S/C27H36Cl2N6.C25H32Cl2N6.C25H31Cl2N5O.C2HF3O2.CO2.3CH4.2ClH/c1-5-33-11-6-7-20(16-33)22-10-12-34(15-17(22)2)25-14-30-26-18(3)32-35(27(26)31-25)19(4)23-9-8-21(28)13-24(23)29;1-15-14-32(10-8-20(15)18-5-4-9-28-12-18)23-13-29-24-16(2)31-33(25(24)30-23)17(3)21-7-6-19(26)11-22(21)27;1-15-24-25(32(30-15)16(2)21-10-7-18(26)12-22(21)27)29-23(13-28-24)17-5-8-19(9-6-17)31-11-3-4-20(31)14-33;3-2(4,5)1(6)7;2-1-3;;;;;/h8-9,13-14,17,19-20,22H,5-7,10-12,15-16H2,1-4H3;6-7,11,13,15,17-18,20,28H,4-5,8-10,12,14H2,1-3H3;7,10,12-13,16-17,19-20,33H,3-6,8-9,11,14H2,1-2H3;(H,6,7);;3*1H4;2*1H/t17?,19-,20?,22?;15?,17-,18?,20?;16-,17?,19?,20+;;;;;;;/m111......./s1.

What are the key properties of carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride?

carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride has a molecular weight of 1770.56 g/mol, XLogP of 20.09, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohexyl]pyrrolidin-2-yl]methanol;methane;2,2,2-trifluoroacetic acid;dihydrochloride is sourced from PubChem (CID 161464440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).