1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one

C21H19FN4O — CID 16846860

IUPAC1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2ncc3c(C)nn(Cc4cccc(F)c4)c(=O)c32)cc1C
InChIInChI=1S/C21H19FN4O/c1-13-7-8-18(9-14(13)2)26-20-19(11-23-26)15(3)24-25(21(20)27)12-16-5-4-6-17(22)10-16/h4-11H,12H2,1-3H3
InChIKeyLAUGADBYNUAARH-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.69
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one

1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846860) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846860
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2ncc3c(C)nn(Cc4cccc(F)c4)c(=O)c32)cc1C
InChIInChI=1S/C21H19FN4O/c1-13-7-8-18(9-14(13)2)26-20-19(11-23-26)15(3)24-25(21(20)27)12-16-5-4-6-17(22)10-16/h4-11H,12H2,1-3H3
InChIKeyLAUGADBYNUAARH-UHFFFAOYSA-N
XLogP3.69
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one (CID 16846860) is 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1ccc(-n2ncc3c(C)nn(Cc4cccc(F)c4)c(=O)c32)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is LAUGADBYNUAARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-13-7-8-18(9-14(13)2)26-20-19(11-23-26)15(3)24-25(21(20)27)12-16-5-4-6-17(22)10-16/h4-11H,12H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 362.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).