4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine

C25H30Cl2N6O — CID 142450233

IUPAC4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine
SMILESC1CCNCC1.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCN(C=O)CC3)cnc12
InChIInChI=1S/C20H19Cl2N5O.C5H11N/c1-12-19-20(24-18(10-23-19)14-5-7-26(11-28)8-6-14)27(25-12)13(2)16-4-3-15(21)9-17(16)22;1-2-4-6-5-3-1/h3-5,9-11,13H,6-8H2,1-2H3;6H,1-5H2
InChIKeyDIXQBOONUAAYON-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.06
Rot. Bonds4

About 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine

4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine (PubChem CID 142450233) has the molecular formula C25H30Cl2N6O and a molecular weight of 501.46 g/mol. Its IUPAC name is 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine.

Molecular Properties

Compound Name4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine
PubChem CID142450233
Molecular FormulaC25H30Cl2N6O
Molecular Weight501.46 g/mol
Exact Mass500.19
IUPAC Name4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine
SMILESC1CCNCC1.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCN(C=O)CC3)cnc12
InChIInChI=1S/C20H19Cl2N5O.C5H11N/c1-12-19-20(24-18(10-23-19)14-5-7-26(11-28)8-6-14)27(25-12)13(2)16-4-3-15(21)9-17(16)22;1-2-4-6-5-3-1/h3-5,9-11,13H,6-8H2,1-2H3;6H,1-5H2
InChIKeyDIXQBOONUAAYON-UHFFFAOYSA-N
XLogP5.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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
4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
CID 134324950
(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-[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]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid
CID 142303179
(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
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
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
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
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 142450227

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine?
The IUPAC name of 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) is 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine.
What is the SMILES notation for 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine?
The canonical SMILES for 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine is C1CCNCC1.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCN(C=O)CC3)cnc12.
What is the InChIKey of 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine?
The InChIKey is DIXQBOONUAAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O.C5H11N/c1-12-19-20(24-18(10-23-19)14-5-7-26(11-28)8-6-14)27(25-12)13(2)16-4-3-15(21)9-17(16)22;1-2-4-6-5-3-1/h3-5,9-11,13H,6-8H2,1-2H3;6H,1-5H2.
What are the key properties of 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine?
4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine has a molecular weight of 501.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine is sourced from PubChem (CID 142450233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).