1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C22H24Cl2N6O2 — CID 122458152

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(=O)N1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1
InChIInChI=1S/C22H24Cl2N6O2/c1-14-19-20(24)18(22(32)26-17-5-3-16(23)4-6-17)13-25-21(19)30(27-14)12-9-28-7-10-29(11-8-28)15(2)31/h3-6,13H,7-12H2,1-2H3,(H,26,32)
InChIKeyXUYJQLMTIMVJCH-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458152) has the molecular formula C22H24Cl2N6O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458152
Molecular FormulaC22H24Cl2N6O2
Molecular Weight475.38 g/mol
Exact Mass474.13
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(=O)N1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1
InChIInChI=1S/C22H24Cl2N6O2/c1-14-19-20(24)18(22(32)26-17-5-3-16(23)4-6-17)13-25-21(19)30(27-14)12-9-28-7-10-29(11-8-28)15(2)31/h3-6,13H,7-12H2,1-2H3,(H,26,32)
InChIKeyXUYJQLMTIMVJCH-UHFFFAOYSA-N
XLogP3.46
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458152) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is CC(=O)N1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XUYJQLMTIMVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O2/c1-14-19-20(24)18(22(32)26-17-5-3-16(23)4-6-17)13-25-21(19)30(27-14)12-9-28-7-10-29(11-8-28)15(2)31/h3-6,13H,7-12H2,1-2H3,(H,26,32).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 475.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).