1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride

C52H66Cl5N13O3 — CID 159363653

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride
SMILESCCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.CCC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.Cl
InChIInChI=1S/C26H33Cl2N7O.C26H32Cl2N6O2.ClH/c1-3-17-15-34(12-9-21(17)33-10-5-4-6-11-33)22-14-30-24-23(25(29)36)32-35(26(24)31-22)16(2)19-8-7-18(27)13-20(19)28;1-3-17-15-33(12-9-21(17)32-10-5-4-6-11-32)22-14-29-23-24(26(35)36)31-34(25(23)30-22)16(2)19-8-7-18(27)13-20(19)28;/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H2,29,36);7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36);1H
InChIKeyOBWLRIKMUCPNAP-UHFFFAOYSA-N
MW1098.45 g/mol
LogP10.89
Rot. Bonds12

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride (PubChem CID 159363653) has the molecular formula C52H66Cl5N13O3 and a molecular weight of 1098.45 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride
PubChem CID159363653
Molecular FormulaC52H66Cl5N13O3
Molecular Weight1098.45 g/mol
Exact Mass1095.39
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride
SMILESCCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.CCC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.Cl
InChIInChI=1S/C26H33Cl2N7O.C26H32Cl2N6O2.ClH/c1-3-17-15-34(12-9-21(17)33-10-5-4-6-11-33)22-14-30-24-23(25(29)36)32-35(26(24)31-22)16(2)19-8-7-18(27)13-20(19)28;1-3-17-15-33(12-9-21(17)32-10-5-4-6-11-32)22-14-29-23-24(26(35)36)31-34(25(23)30-22)16(2)19-8-7-18(27)13-20(19)28;/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H2,29,36);7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36);1H
InChIKeyOBWLRIKMUCPNAP-UHFFFAOYSA-N
XLogP10.89
TPSA180.55 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.45
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Related Compounds

US10246462, Example 4
CID 134324821
US10246462, Example 25
CID 134324797
US10246462, Example 5
CID 134324815
US10246462, Example 27
CID 134325048
US10246462, Example 11
CID 134325123
US10246462, Example 2
CID 134325134
US10246462, Example 6
CID 134325139
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 3
CID 134324931
US10246462, Example 1
CID 134324984
1-[(2,4-Dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
CID 68913950
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134324814

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride (CID 159363653) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride is CCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.CCC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride?
The InChIKey is OBWLRIKMUCPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7O.C26H32Cl2N6O2.ClH/c1-3-17-15-34(12-9-21(17)33-10-5-4-6-11-33)22-14-30-24-23(25(29)36)32-35(26(24)31-22)16(2)19-8-7-18(27)13-20(19)28;1-3-17-15-33(12-9-21(17)32-10-5-4-6-11-32)22-14-29-23-24(26(35)36)31-34(25(23)30-22)16(2)19-8-7-18(27)13-20(19)28;/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H2,29,36);7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride has a molecular weight of 1098.45 g/mol, XLogP of 10.89, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159363653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).