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

C22H26Cl2N6O — CID 122457968

IUPAC4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1
InChIInChI=1S/C22H26Cl2N6O/c1-3-28-8-10-29(11-9-28)12-13-30-21-19(15(2)27-30)20(24)18(14-25-21)22(31)26-17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3,(H,26,31)
InChIKeyYSNBKBMVVYLTQP-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.94
Rot. Bonds6

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

4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457968) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457968
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1
InChIInChI=1S/C22H26Cl2N6O/c1-3-28-8-10-29(11-9-28)12-13-30-21-19(15(2)27-30)20(24)18(14-25-21)22(31)26-17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3,(H,26,31)
InChIKeyYSNBKBMVVYLTQP-UHFFFAOYSA-N
XLogP3.94
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457968) is 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is CCN1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is YSNBKBMVVYLTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c1-3-28-8-10-29(11-9-28)12-13-30-21-19(15(2)27-30)20(24)18(14-25-21)22(31)26-17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3,(H,26,31).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).