4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one

C21H20Cl2N4O — CID 134324950

IUPAC4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(=O)C(C)C3)cnc12
InChIInChI=1S/C21H20Cl2N4O/c1-11-8-14(4-7-19(11)28)18-10-24-20-12(2)26-27(21(20)25-18)13(3)16-6-5-15(22)9-17(16)23/h4-6,9-11,13H,7-8H2,1-3H3/t11?,13-/m1/s1
InChIKeyZKENAYAAFWIUDS-GLGOKHISSA-N
MW415.32 g/mol
LogP5.43
Rot. Bonds3

About 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one

4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one (PubChem CID 134324950) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
PubChem CID134324950
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(=O)C(C)C3)cnc12
InChIInChI=1S/C21H20Cl2N4O/c1-11-8-14(4-7-19(11)28)18-10-24-20-12(2)26-27(21(20)25-18)13(3)16-6-5-15(22)9-17(16)23/h4-6,9-11,13H,7-8H2,1-3H3/t11?,13-/m1/s1
InChIKeyZKENAYAAFWIUDS-GLGOKHISSA-N
XLogP5.43
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(6-methyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)pyrazolo[3,4-b]pyrazine
CID 134325160
(6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 142450156
1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134339205
(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134324817
1-[(6R)-4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134341443
4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine
CID 142450233
[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
CID 134335299
(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134325099
1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane
CID 142303126
(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134325119
3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
CID 134325246
6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 146168058

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one?
The IUPAC name of 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one (CID 134324950) is 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one.
What is the SMILES notation for 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one?
The canonical SMILES for 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(=O)C(C)C3)cnc12.
What is the InChIKey of 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one?
The InChIKey is ZKENAYAAFWIUDS-GLGOKHISSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-11-8-14(4-7-19(11)28)18-10-24-20-12(2)26-27(21(20)25-18)13(3)16-6-5-15(22)9-17(16)23/h4-6,9-11,13H,7-8H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one?
4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one has a molecular weight of 415.32 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one is sourced from PubChem (CID 134324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).