ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride

C43H48Cl6N10O4 — CID 157338793

IUPACethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.Cl
InChIInChI=1S/C27H34Cl2N6O2.C16H13Cl3N4O2.ClH/c1-4-37-27(36)25-24-26(35(32-25)18(3)20-9-8-19(28)14-21(20)29)31-23(15-30-24)34-13-10-22(17(2)16-34)33-11-6-5-7-12-33;1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18;/h8-9,14-15,17-18,22H,4-7,10-13,16H2,1-3H3;4-8H,3H2,1-2H3;1H
InChIKeyBAZRVZHKXJZBEY-UHFFFAOYSA-N
MW981.64 g/mol
LogP10.61
Rot. Bonds10

About ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride

ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride (PubChem CID 157338793) has the molecular formula C43H48Cl6N10O4 and a molecular weight of 981.64 g/mol. Its IUPAC name is ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride
PubChem CID157338793
Molecular FormulaC43H48Cl6N10O4
Molecular Weight981.64 g/mol
Exact Mass978.20
IUPAC Nameethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.Cl
InChIInChI=1S/C27H34Cl2N6O2.C16H13Cl3N4O2.ClH/c1-4-37-27(36)25-24-26(35(32-25)18(3)20-9-8-19(28)14-21(20)29)31-23(15-30-24)34-13-10-22(17(2)16-34)33-11-6-5-7-12-33;1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18;/h8-9,14-15,17-18,22H,4-7,10-13,16H2,1-3H3;4-8H,3H2,1-2H3;1H
InChIKeyBAZRVZHKXJZBEY-UHFFFAOYSA-N
XLogP10.61
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.64
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

US10246462, Example 11
CID 134325123
US10246462, Example 2
CID 134325134
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid
CID 156012657
US10246462, Example 1
CID 134324984
ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 134225205
Methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 68913354
Ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 134325096
1-[1-(2,4-Dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 157331022
1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 158382261
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;5-[1-(2,4-dichlorophenyl)ethyl]-3-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazine-7-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 159641386
Lithium;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;hydroxide;hydrate
CID 164027708
1,3-Dichloro-5-iodobenzene;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate
CID 164052807

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride (CID 157338793) is ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride is CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.Cl.
What is the InChIKey of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride?
The InChIKey is BAZRVZHKXJZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N6O2.C16H13Cl3N4O2.ClH/c1-4-37-27(36)25-24-26(35(32-25)18(3)20-9-8-19(28)14-21(20)29)31-23(15-30-24)34-13-10-22(17(2)16-34)33-11-6-5-7-12-33;1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18;/h8-9,14-15,17-18,22H,4-7,10-13,16H2,1-3H3;4-8H,3H2,1-2H3;1H.
What are the key properties of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride?
ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride has a molecular weight of 981.64 g/mol, XLogP of 10.61, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride is sourced from PubChem (CID 157338793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).