6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine

C42H26Cl11F9N12 — CID 158369161

IUPAC6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine
SMILESCC(N/N=C(/c1ncc(Cl)nc1Cl)C(F)(F)F)c1ccc(Cl)cc1Cl.CC(N/N=C(\c1ncc(Cl)nc1Cl)C(F)(F)F)c1ccc(Cl)cc1Cl.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(Cl)nc21
InChIInChI=1S/2C14H9Cl4F3N4.C14H8Cl3F3N4/c2*1-6(8-3-2-7(15)4-9(8)16)24-25-12(14(19,20)21)11-13(18)23-10(17)5-22-11;1-6(8-3-2-7(15)4-9(8)16)24-13-11(21-5-10(17)22-13)12(23-24)14(18,19)20/h2*2-6,24H,1H3;2-6H,1H3/b25-12+;25-12-;
InChIKeyGUJZCMPWFITXJN-AOJDTYQXSA-N
MW1259.72 g/mol
LogP16.83
Rot. Bonds10

About 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine

6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine (PubChem CID 158369161) has the molecular formula C42H26Cl11F9N12 and a molecular weight of 1259.72 g/mol. Its IUPAC name is 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine.

Molecular Properties

Compound Name6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine
PubChem CID158369161
Molecular FormulaC42H26Cl11F9N12
Molecular Weight1259.72 g/mol
Exact Mass1253.88
IUPAC Name6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine
SMILESCC(N/N=C(/c1ncc(Cl)nc1Cl)C(F)(F)F)c1ccc(Cl)cc1Cl.CC(N/N=C(\c1ncc(Cl)nc1Cl)C(F)(F)F)c1ccc(Cl)cc1Cl.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(Cl)nc21
InChIInChI=1S/2C14H9Cl4F3N4.C14H8Cl3F3N4/c2*1-6(8-3-2-7(15)4-9(8)16)24-25-12(14(19,20)21)11-13(18)23-10(17)5-22-11;1-6(8-3-2-7(15)4-9(8)16)24-13-11(21-5-10(17)22-13)12(23-24)14(18,19)20/h2*2-6,24H,1H3;2-6H,1H3/b25-12+;25-12-;
InChIKeyGUJZCMPWFITXJN-AOJDTYQXSA-N
XLogP16.83
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.72
LogP ≤ 516.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine with MolForge

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Related Compounds

3-[4-[(5-chloro-3-fluoro-2-pyridyl)amino]phenyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 66549300
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007335
6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134324770
US10246462, Example 13
CID 134324891
US10246462, Example 20
CID 134324973
US10246462, Example 10
CID 134324996
US10246462, Example 14
CID 134325106
US10246462, Example 8
CID 134325169
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134325215
US10246462, Example 22
CID 134325276
1-[1-(2,4-Dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134335265
1-(2,4-dichlorobenzyl)-4-(4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
CID 658536

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine?
The IUPAC name of 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine (CID 158369161) is 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine.
What is the SMILES notation for 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine?
The canonical SMILES for 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine is CC(N/N=C(/c1ncc(Cl)nc1Cl)C(F)(F)F)c1ccc(Cl)cc1Cl.CC(N/N=C(\c1ncc(Cl)nc1Cl)C(F)(F)F)c1ccc(Cl)cc1Cl.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(Cl)nc21.
What is the InChIKey of 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine?
The InChIKey is GUJZCMPWFITXJN-AOJDTYQXSA-N. The full InChI is InChI=1S/2C14H9Cl4F3N4.C14H8Cl3F3N4/c2*1-6(8-3-2-7(15)4-9(8)16)24-25-12(14(19,20)21)11-13(18)23-10(17)5-22-11;1-6(8-3-2-7(15)4-9(8)16)24-13-11(21-5-10(17)22-13)12(23-24)14(18,19)20/h2*2-6,24H,1H3;2-6H,1H3/b25-12+;25-12-;.
What are the key properties of 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine?
6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine has a molecular weight of 1259.72 g/mol, XLogP of 16.83, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-(2,4-dichlorophenyl)-N-[(E)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine;1-(2,4-dichlorophenyl)-N-[(Z)-[1-(3,5-dichloropyrazin-2-yl)-2,2,2-trifluoroethylidene]amino]ethanamine is sourced from PubChem (CID 158369161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).