2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium

C21H27ClN5O+ — CID 7627198

IUPAC2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C21H26ClN5O/c1-5-26(6-2)12-11-23-21(28)17-13-24-20-18(19(17)22)15(4)25-27(20)16-9-7-14(3)8-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,28)/p+1
InChIKeyUYWDLGDTSHFKNQ-UHFFFAOYSA-O
MW400.93 g/mol
LogP2.35
Rot. Bonds7

About 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium

2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium (PubChem CID 7627198) has the molecular formula C21H27ClN5O+ and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium
PubChem CID7627198
Molecular FormulaC21H27ClN5O+
Molecular Weight400.93 g/mol
Exact Mass400.19
IUPAC Name2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C21H26ClN5O/c1-5-26(6-2)12-11-23-21(28)17-13-24-20-18(19(17)22)15(4)25-27(20)16-9-7-14(3)8-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,28)/p+1
InChIKeyUYWDLGDTSHFKNQ-UHFFFAOYSA-O
XLogP2.35
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-chloro-1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium
CID 7627054
4-chloro-1-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626855
4-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627313
4-chloro-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626788
4-chloro-3-methyl-N-(2-methylphenyl)-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627315
4-chloro-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626634
4-chloro-3-methyl-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626606
4-chloro-N,1-bis(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458784
4-chloro-1-(4-fluorophenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626873
4-chloro-N-(3,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627274
4-chloro-3-methyl-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626641
4-chloro-N-(2,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627271

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium (CID 7627198) is 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl.
What is the InChIKey of 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium?
The InChIKey is UYWDLGDTSHFKNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN5O/c1-5-26(6-2)12-11-23-21(28)17-13-24-20-18(19(17)22)15(4)25-27(20)16-9-7-14(3)8-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,28)/p+1.
What are the key properties of 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium?
2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium has a molecular weight of 400.93 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7627198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).