1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide

C25H31Cl2N7O — CID 134324931

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCC1CCCCN1C1CCN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1
InChIInChI=1S/C25H31Cl2N7O/c1-15-5-3-4-10-33(15)18-8-11-32(12-9-18)21-14-29-23-22(24(28)35)31-34(25(23)30-21)16(2)19-7-6-17(26)13-20(19)27/h6-7,13-16,18H,3-5,8-12H2,1-2H3,(H2,28,35)
InChIKeyWAXPOVHLGBPWCJ-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.68
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide

1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide (PubChem CID 134324931) has the molecular formula C25H31Cl2N7O and a molecular weight of 516.48 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
PubChem CID134324931
Molecular FormulaC25H31Cl2N7O
Molecular Weight516.48 g/mol
Exact Mass515.20
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCC1CCCCN1C1CCN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1
InChIInChI=1S/C25H31Cl2N7O/c1-15-5-3-4-10-33(15)18-8-11-32(12-9-18)21-14-29-23-22(24(28)35)31-34(25(23)30-21)16(2)19-7-6-17(26)13-20(19)27/h6-7,13-16,18H,3-5,8-12H2,1-2H3,(H2,28,35)
InChIKeyWAXPOVHLGBPWCJ-UHFFFAOYSA-N
XLogP4.68
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide (CID 134324931) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide is CC1CCCCN1C1CCN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?
The InChIKey is WAXPOVHLGBPWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N7O/c1-15-5-3-4-10-33(15)18-8-11-32(12-9-18)21-14-29-23-22(24(28)35)31-34(25(23)30-21)16(2)19-7-6-17(26)13-20(19)27/h6-7,13-16,18H,3-5,8-12H2,1-2H3,(H2,28,35).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?
1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide is sourced from PubChem (CID 134324931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).