1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide

C22H23N5O4 — CID 123389497

IUPAC1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCOc1ccc2c(C(N)=O)nn(-c3cccc(C#CC(C)(O)CCN(C)C=O)c3)c2n1
InChIInChI=1S/C22H23N5O4/c1-22(30,11-12-26(2)14-28)10-9-15-5-4-6-16(13-15)27-21-17(19(25-27)20(23)29)7-8-18(24-21)31-3/h4-8,13-14,30H,11-12H2,1-3H3,(H2,23,29)
InChIKeyZIKNDIGJGUOXGK-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.11
Rot. Bonds7

About 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 123389497) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID123389497
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCOc1ccc2c(C(N)=O)nn(-c3cccc(C#CC(C)(O)CCN(C)C=O)c3)c2n1
InChIInChI=1S/C22H23N5O4/c1-22(30,11-12-26(2)14-28)10-9-15-5-4-6-16(13-15)27-21-17(19(25-27)20(23)29)7-8-18(24-21)31-3/h4-8,13-14,30H,11-12H2,1-3H3,(H2,23,29)
InChIKeyZIKNDIGJGUOXGK-UHFFFAOYSA-N
XLogP1.11
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
US9605005, Example 74
CID 117923582
5-(4-Ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 726942
2-[5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
CID 127048799
2-(1-Azepanylcarbonyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111003
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
N,N-diethyl-1-methyl-6-[(6-methyl-2-pyridinyl)methoxy]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 76310874
N-ethyl-1-methyl-6-[(6-methyl-2-pyridinyl)methoxy]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 76321785
N-butyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3104821
[4-(Hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300355

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide (CID 123389497) is 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide is COc1ccc2c(C(N)=O)nn(-c3cccc(C#CC(C)(O)CCN(C)C=O)c3)c2n1.
What is the InChIKey of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is ZIKNDIGJGUOXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-22(30,11-12-26(2)14-28)10-9-15-5-4-6-16(13-15)27-21-17(19(25-27)20(23)29)7-8-18(24-21)31-3/h4-8,13-14,30H,11-12H2,1-3H3,(H2,23,29).
What are the key properties of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 123389497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).