1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

C12H17N3O — CID 647433

IUPAC1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C12H17N3O/c1-5-9(4)15-11-10(12(16)14-15)7(2)6-8(3)13-11/h6,9H,5H2,1-4H3,(H,14,16)
InChIKeyBBGUJTVOVKTZKP-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.31
Rot. Bonds2

About 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 647433) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID647433
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C12H17N3O/c1-5-9(4)15-11-10(12(16)14-15)7(2)6-8(3)13-11/h6,9H,5H2,1-4H3,(H,14,16)
InChIKeyBBGUJTVOVKTZKP-UHFFFAOYSA-N
XLogP2.31
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 647433) is 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is CCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21.
What is the InChIKey of 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is BBGUJTVOVKTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-5-9(4)15-11-10(12(16)14-15)7(2)6-8(3)13-11/h6,9H,5H2,1-4H3,(H,14,16).
What are the key properties of 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 219.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 647433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).