1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one

C23H21F3N4O — CID 16847226

IUPAC1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccc(C(F)(F)F)cc3)c(=O)c21
InChIInChI=1S/C23H21F3N4O/c1-14(2)20-18-12-27-30(19-7-5-4-6-15(19)3)21(18)22(31)29(28-20)13-16-8-10-17(11-9-16)23(24,25)26/h4-12,14H,13H2,1-3H3
InChIKeyJCHWDGDGMARVPS-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.08
Rot. Bonds4

About 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one

1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16847226) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
PubChem CID16847226
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccc(C(F)(F)F)cc3)c(=O)c21
InChIInChI=1S/C23H21F3N4O/c1-14(2)20-18-12-27-30(19-7-5-4-6-15(19)3)21(18)22(31)29(28-20)13-16-8-10-17(11-9-16)23(24,25)26/h4-12,14H,13H2,1-3H3
InChIKeyJCHWDGDGMARVPS-UHFFFAOYSA-N
XLogP5.08
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.08
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-(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
1-(2-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243659
1-(4-fluorophenyl)-6-[(2-methylphenyl)methyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847105
1-(3,4-dimethylphenyl)-4-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846869
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
6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847145
6-benzyl-1-(2,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846719
methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate
CID 16846997

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one (CID 16847226) is 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one is Cc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccc(C(F)(F)F)cc3)c(=O)c21.
What is the InChIKey of 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is JCHWDGDGMARVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-14(2)20-18-12-27-30(19-7-5-4-6-15(19)3)21(18)22(31)29(28-20)13-16-8-10-17(11-9-16)23(24,25)26/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one?
1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 426.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16847226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).