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

C25H29Cl2F3N6 — CID 134324996

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine
SMILESCC1CN(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C25H29Cl2F3N6/c1-15-14-35(11-8-20(15)34-9-4-3-5-10-34)21-13-31-22-23(25(28,29)30)33-36(24(22)32-21)16(2)18-7-6-17(26)12-19(18)27/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3
InChIKeyQYVQNJGJVOKIOW-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.46
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)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 (PubChem CID 134324996) has the molecular formula C25H29Cl2F3N6 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine
PubChem CID134324996
Molecular FormulaC25H29Cl2F3N6
Molecular Weight541.45 g/mol
Exact Mass540.18
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine
SMILESCC1CN(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C25H29Cl2F3N6/c1-15-14-35(11-8-20(15)34-9-4-3-5-10-34)21-13-31-22-23(25(28,29)30)33-36(24(22)32-21)16(2)18-7-6-17(26)12-19(18)27/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3
InChIKeyQYVQNJGJVOKIOW-UHFFFAOYSA-N
XLogP6.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine (CID 134324996) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine is CC1CN(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?
The InChIKey is QYVQNJGJVOKIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F3N6/c1-15-14-35(11-8-20(15)34-9-4-3-5-10-34)21-13-31-22-23(25(28,29)30)33-36(24(22)32-21)16(2)18-7-6-17(26)12-19(18)27/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)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 has a molecular weight of 541.45 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134324996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).