2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride

C17H19Cl3N6O — CID 135502270

IUPAC2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride
SMILESCCNc1cc(N)[n+](CC)c2n[nH]c(/N=C/c3cc(Cl)cc(Cl)c3O)c12.[Cl-]
InChIInChI=1S/C17H18Cl2N6O.ClH/c1-3-21-12-7-13(20)25(4-2)17-14(12)16(23-24-17)22-8-9-5-10(18)6-11(19)15(9)26;/h5-8H,3-4H2,1-2H3,(H4,20,21,22,23,24,26);1H
InChIKeyTTZXXTRCEMQTON-UHFFFAOYSA-N
MW429.74 g/mol
LogP0.65
Rot. Bonds5

About 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride

2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride (PubChem CID 135502270) has the molecular formula C17H19Cl3N6O and a molecular weight of 429.74 g/mol. Its IUPAC name is 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride.

Molecular Properties

Compound Name2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride
PubChem CID135502270
Molecular FormulaC17H19Cl3N6O
Molecular Weight429.74 g/mol
Exact Mass428.07
IUPAC Name2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride
SMILESCCNc1cc(N)[n+](CC)c2n[nH]c(/N=C/c3cc(Cl)cc(Cl)c3O)c12.[Cl-]
InChIInChI=1S/C17H18Cl2N6O.ClH/c1-3-21-12-7-13(20)25(4-2)17-14(12)16(23-24-17)22-8-9-5-10(18)6-11(19)15(9)26;/h5-8H,3-4H2,1-2H3,(H4,20,21,22,23,24,26);1H
InChIKeyTTZXXTRCEMQTON-UHFFFAOYSA-N
XLogP0.65
TPSA103.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichloro-phenol
CID 135502271
2-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136040127
2-[[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol
CID 135419032
2,4-dichloro-6-[3-(3-methyl-2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429666
4-Chloro-2-[(E)-(2-{5H-[1,2,4]triazino[5,6-B]indol-3-YL}hydrazin-1-ylidene)methyl]phenol
CID 135614544
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride
CID 135410021
2-[(E)-{2-[2-(benzylamino)-6-methylpyrimidin-3-ium-4-yl]hydrazinylidene}methyl]-4,6-dichlorophenolate
CID 135650806
2-[[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride
CID 136228382
2-[(Z)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride
CID 137272174
3-(3-Chloro-4-hydroxy-benzylamino)-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 19610628
2-[[[6-Anilino-2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
CID 139976418
2-Chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 143598085

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride?
The IUPAC name of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride (CID 135502270) is 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride.
What is the SMILES notation for 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride?
The canonical SMILES for 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride is CCNc1cc(N)[n+](CC)c2n[nH]c(/N=C/c3cc(Cl)cc(Cl)c3O)c12.[Cl-].
What is the InChIKey of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride?
The InChIKey is TTZXXTRCEMQTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O.ClH/c1-3-21-12-7-13(20)25(4-2)17-14(12)16(23-24-17)22-8-9-5-10(18)6-11(19)15(9)26;/h5-8H,3-4H2,1-2H3,(H4,20,21,22,23,24,26);1H.
What are the key properties of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride?
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride has a molecular weight of 429.74 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride is sourced from PubChem (CID 135502270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).