6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

C21H17Cl2FN4O — CID 16847145

IUPAC6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H17Cl2FN4O/c1-12(2)19-16-10-25-28(15-6-4-14(24)5-7-15)20(16)21(29)27(26-19)11-13-3-8-17(22)18(23)9-13/h3-10,12H,11H2,1-2H3
InChIKeyBHFWWKAVFJFZJQ-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.20
Rot. Bonds4

About 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16847145) has the molecular formula C21H17Cl2FN4O and a molecular weight of 431.30 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16847145
Molecular FormulaC21H17Cl2FN4O
Molecular Weight431.30 g/mol
Exact Mass430.08
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H17Cl2FN4O/c1-12(2)19-16-10-25-28(15-6-4-14(24)5-7-15)20(16)21(29)27(26-19)11-13-3-8-17(22)18(23)9-13/h3-10,12H,11H2,1-2H3
InChIKeyBHFWWKAVFJFZJQ-UHFFFAOYSA-N
XLogP5.20
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847219
1-(4-fluorophenyl)-6-[(2-methylphenyl)methyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847105
6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847026
6-[(3-methylphenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846992
1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847133
1-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847039
N-(3-acetamidophenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847086
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059
N-(2,4-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847058
1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16847226
6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847127

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (CID 16847145) is 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is CC(C)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is BHFWWKAVFJFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O/c1-12(2)19-16-10-25-28(15-6-4-14(24)5-7-15)20(16)21(29)27(26-19)11-13-3-8-17(22)18(23)9-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 431.30 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16847145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).