4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

C20H23ClN4O3 — CID 122457006

IUPAC4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOCCCCOc1ccc(NC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-17-18(21)16(12-22-19(17)25(2)24-13)20(26)23-14-6-8-15(9-7-14)28-11-5-4-10-27-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,26)
InChIKeyKAIFGUGNQRAFNK-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.99
Rot. Bonds8

About 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457006) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457006
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOCCCCOc1ccc(NC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-17-18(21)16(12-22-19(17)25(2)24-13)20(26)23-14-6-8-15(9-7-14)28-11-5-4-10-27-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,26)
InChIKeyKAIFGUGNQRAFNK-UHFFFAOYSA-N
XLogP3.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457006) is 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is COCCCCOc1ccc(NC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is KAIFGUGNQRAFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13-17-18(21)16(12-22-19(17)25(2)24-13)20(26)23-14-6-8-15(9-7-14)28-11-5-4-10-27-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,26).
What are the key properties of 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-methoxybutoxy)phenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).