3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one

C21H25N5O2 — CID 20919763

IUPAC3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
SMILESCCC(C(=O)N1CCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C21H25N5O2/c1-4-17(20(27)24-12-8-9-13-24)26-21(28)19-18(14(2)22-26)15(3)25(23-19)16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-13H2,1-3H3
InChIKeyOZOIIBIWFANVPK-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.77
Rot. Bonds4

About 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one

3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one (PubChem CID 20919763) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
PubChem CID20919763
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
SMILESCCC(C(=O)N1CCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C21H25N5O2/c1-4-17(20(27)24-12-8-9-13-24)26-21(28)19-18(14(2)22-26)15(3)25(23-19)16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-13H2,1-3H3
InChIKeyOZOIIBIWFANVPK-UHFFFAOYSA-N
XLogP2.77
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one (CID 20919763) is 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one is CCC(C(=O)N1CCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is OZOIIBIWFANVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-4-17(20(27)24-12-8-9-13-24)26-21(28)19-18(14(2)22-26)15(3)25(23-19)16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-13H2,1-3H3.
What are the key properties of 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one?
3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 379.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 20919763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).