6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

C22H21FN4O — CID 16847219

IUPAC6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C22H21FN4O/c1-14(2)20-18-12-24-27(19-7-5-4-6-15(19)3)21(18)22(28)26(25-20)13-16-8-10-17(23)11-9-16/h4-12,14H,13H2,1-3H3
InChIKeyZSHFDFCICJBSRT-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.20
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16847219) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16847219
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C22H21FN4O/c1-14(2)20-18-12-24-27(19-7-5-4-6-15(19)3)21(18)22(28)26(25-20)13-16-8-10-17(23)11-9-16/h4-12,14H,13H2,1-3H3
InChIKeyZSHFDFCICJBSRT-UHFFFAOYSA-N
XLogP4.20
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16847226
1-(4-fluorophenyl)-6-[(2-methylphenyl)methyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847105
6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847145
1-(2-methylphenyl)-6-phenacyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847234
2-[1-(2-methylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N,N-di(propan-2-yl)acetamide
CID 16847243
6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847026
N-(2,3-dimethylphenyl)-2-[1-(2-methylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847171
6-[(3-methylphenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846992
1-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847039
1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
6-benzyl-1-(2,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846719
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847048

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (CID 16847219) is 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is Cc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccc(F)cc3)c(=O)c21.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is ZSHFDFCICJBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-14(2)20-18-12-24-27(19-7-5-4-6-15(19)3)21(18)22(28)26(25-20)13-16-8-10-17(23)11-9-16/h4-12,14H,13H2,1-3H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 376.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16847219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).