4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C16H17N3O2 — CID 135986505

IUPAC4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1ccc(C(=O)C2CC(=O)Nc3n[nH]c(C)c32)cc1C
InChIInChI=1S/C16H17N3O2/c1-8-4-5-11(6-9(8)2)15(21)12-7-13(20)17-16-14(12)10(3)18-19-16/h4-6,12H,7H2,1-3H3,(H2,17,18,19,20)
InChIKeyDBEJFAHNGUFCRP-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.64
Rot. Bonds2

About 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135986505) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135986505
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1ccc(C(=O)C2CC(=O)Nc3n[nH]c(C)c32)cc1C
InChIInChI=1S/C16H17N3O2/c1-8-4-5-11(6-9(8)2)15(21)12-7-13(20)17-16-14(12)10(3)18-19-16/h4-6,12H,7H2,1-3H3,(H2,17,18,19,20)
InChIKeyDBEJFAHNGUFCRP-UHFFFAOYSA-N
XLogP2.64
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135986505) is 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1ccc(C(=O)C2CC(=O)Nc3n[nH]c(C)c32)cc1C.
What is the InChIKey of 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is DBEJFAHNGUFCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-8-4-5-11(6-9(8)2)15(21)12-7-13(20)17-16-14(12)10(3)18-19-16/h4-6,12H,7H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 283.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylbenzoyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135986505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).