6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one

C22H19FN4O2 — CID 1234302

IUPAC6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H19FN4O2/c1-13-4-10-18(11-5-13)27-15(3)20-14(2)24-26(22(29)21(20)25-27)12-19(28)16-6-8-17(23)9-7-16/h4-11H,12H2,1-3H3
InChIKeyJQIKCUFCURGYGA-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.53
Rot. Bonds4

About 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one

6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 1234302) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one
PubChem CID1234302
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H19FN4O2/c1-13-4-10-18(11-5-13)27-15(3)20-14(2)24-26(22(29)21(20)25-27)12-19(28)16-6-8-17(23)9-7-16/h4-11H,12H2,1-3H3
InChIKeyJQIKCUFCURGYGA-UHFFFAOYSA-N
XLogP3.53
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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3-[6-{2'-[(Dimethylamino)methyl]biphenyl-4-Yl}-7-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Pyrazolo[3,4-C]pyridin-1-Yl]benzamide
CID 9549214
N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
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CID 2744532
N-methyl-N-(2-phenylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
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Ab-chfupyca
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N-ethyl-4-(3-methyl-5-phenyl-1H-pyrazol-1-yl)benzamide
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6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(4-ethylphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646179
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3-cyclopropyl-N-[2-(2-ethylanilino)-2-oxoethyl]-1-phenylpyrazole-5-carboxamide
CID 9205925
N-[4-(4-fluorobenzoyl)phenyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one (CID 1234302) is 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one is Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1.
What is the InChIKey of 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is JQIKCUFCURGYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-13-4-10-18(11-5-13)27-15(3)20-14(2)24-26(22(29)21(20)25-27)12-19(28)16-6-8-17(23)9-7-16/h4-11H,12H2,1-3H3.
What are the key properties of 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 390.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-2-oxoethyl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 1234302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).