1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine

C24H30Cl2N6 — CID 142450227

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(CN4CCCC4)CC3)cnc12
InChIInChI=1S/C24H30Cl2N6/c1-16-23-24(32(29-16)17(2)20-6-5-19(25)13-21(20)26)28-22(14-27-23)31-11-7-18(8-12-31)15-30-9-3-4-10-30/h5-6,13-14,17-18H,3-4,7-12,15H2,1-2H3/t17-/m1/s1
InChIKeyARCLAQVCRAPQBB-QGZVFWFLSA-N
MW473.45 g/mol
LogP5.36
Rot. Bonds5

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 142450227) has the molecular formula C24H30Cl2N6 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID142450227
Molecular FormulaC24H30Cl2N6
Molecular Weight473.45 g/mol
Exact Mass472.19
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(CN4CCCC4)CC3)cnc12
InChIInChI=1S/C24H30Cl2N6/c1-16-23-24(32(29-16)17(2)20-6-5-19(25)13-21(20)26)28-22(14-27-23)31-11-7-18(8-12-31)15-30-9-3-4-10-30/h5-6,13-14,17-18H,3-4,7-12,15H2,1-2H3/t17-/m1/s1
InChIKeyARCLAQVCRAPQBB-QGZVFWFLSA-N
XLogP5.36
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
CID 134335360
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane
CID 142303135
4-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butane-1,1-diol
CID 134341559
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol
CID 134211221
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134324944
1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134325280
3-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-1-yl]propanoic acid
CID 134325071
[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 134335342
2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine
CID 134335276
3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid
CID 142450119
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 134211126
1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134211100

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 142450227) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(CN4CCCC4)CC3)cnc12.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is ARCLAQVCRAPQBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30Cl2N6/c1-16-23-24(32(29-16)17(2)20-6-5-19(25)13-21(20)26)28-22(14-27-23)31-11-7-18(8-12-31)15-30-9-3-4-10-30/h5-6,13-14,17-18H,3-4,7-12,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 473.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 142450227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).