5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

C20H21ClF3N5O3 — CID 68764694

IUPAC5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c(N4CCNCC4)c(Cl)cnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClN5O.C2HF3O2/c1-25-14-4-2-13(3-5-14)12-24-18-15(10-22-24)17(16(19)11-21-18)23-8-6-20-7-9-23;3-2(4,5)1(6)7/h2-5,10-11,20H,6-9,12H2,1H3;(H,6,7)
InChIKeyHMKOYZNHVQAAEZ-UHFFFAOYSA-N
MW471.87 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 68764694) has the molecular formula C20H21ClF3N5O3 and a molecular weight of 471.87 g/mol. Its IUPAC name is 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID68764694
Molecular FormulaC20H21ClF3N5O3
Molecular Weight471.87 g/mol
Exact Mass471.13
IUPAC Name5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c(N4CCNCC4)c(Cl)cnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClN5O.C2HF3O2/c1-25-14-4-2-13(3-5-14)12-24-18-15(10-22-24)17(16(19)11-21-18)23-8-6-20-7-9-23;3-2(4,5)1(6)7/h2-5,10-11,20H,6-9,12H2,1H3;(H,6,7)
InChIKeyHMKOYZNHVQAAEZ-UHFFFAOYSA-N
XLogP3.18
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 68764694) is 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is COc1ccc(Cn2ncc3c(N4CCNCC4)c(Cl)cnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HMKOYZNHVQAAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O.C2HF3O2/c1-25-14-4-2-13(3-5-14)12-24-18-15(10-22-24)17(16(19)11-21-18)23-8-6-20-7-9-23;3-2(4,5)1(6)7/h2-5,10-11,20H,6-9,12H2,1H3;(H,6,7).
What are the key properties of 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 471.87 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-methoxyphenyl)methyl]-4-piperazin-1-ylpyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68764694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).