5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine

C18H18BrCl2N5 — CID 158289989

IUPAC5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine
SMILESCC1(C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2Br)CC1
InChIInChI=1S/C18H18BrCl2N5/c1-18(2)6-8-26(9-7-18)17-15(19)22-14-13(24-25-16(14)23-17)10-4-3-5-11(20)12(10)21/h3-5H,6-9H2,1-2H3,(H,23,24,25)
InChIKeyWTLQYYFLMTTWLI-UHFFFAOYSA-N
MW455.19 g/mol
LogP5.72
Rot. Bonds2

About 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine

5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 158289989) has the molecular formula C18H18BrCl2N5 and a molecular weight of 455.19 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine
PubChem CID158289989
Molecular FormulaC18H18BrCl2N5
Molecular Weight455.19 g/mol
Exact Mass453.01
IUPAC Name5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine
SMILESCC1(C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2Br)CC1
InChIInChI=1S/C18H18BrCl2N5/c1-18(2)6-8-26(9-7-18)17-15(19)22-14-13(24-25-16(14)23-17)10-4-3-5-11(20)12(10)21/h3-5H,6-9H2,1-2H3,(H,23,24,25)
InChIKeyWTLQYYFLMTTWLI-UHFFFAOYSA-N
XLogP5.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.19
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-N-hydroxy-2H-pyrazolo[3,4-b]pyrazine-5-carboxamide
CID 158120526
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-N-hydroxy-2H-pyrazolo[3,4-b]pyrazine-5-carboxamide
CID 149381861
3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
CID 175495648
8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;ethane
CID 145413066
3-(3-chlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(3-chlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol
CID 160957271
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 154640321
[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 171358483
(3R)-7-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 134368037
tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 175088344
N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
CID 166652863
6-(2,3-dichlorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 160542934

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine (CID 158289989) is 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine is CC1(C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2Br)CC1.
What is the InChIKey of 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is WTLQYYFLMTTWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrCl2N5/c1-18(2)6-8-26(9-7-18)17-15(19)22-14-13(24-25-16(14)23-17)10-4-3-5-11(20)12(10)21/h3-5H,6-9H2,1-2H3,(H,23,24,25).
What are the key properties of 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine?
5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 455.19 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 158289989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).