1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C23H18F3N5O2 — CID 58072466

IUPAC1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(N3CC(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C23H18F3N5O2/c1-33-20-12-30(18-8-7-16(11-17(18)24)29-13-23(25,26)14-29)28-21(22(20)32)19-9-10-27-31(19)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyNHGUCDQJCLZXHH-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58072466) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58072466
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(N3CC(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C23H18F3N5O2/c1-33-20-12-30(18-8-7-16(11-17(18)24)29-13-23(25,26)14-29)28-21(22(20)32)19-9-10-27-31(19)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyNHGUCDQJCLZXHH-UHFFFAOYSA-N
XLogP3.69
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Balipodect
CID 46848915
3-[3-Fluoranyl-4-[5-Methoxy-4-Oxidanylidene-3-(2-Phenylpyrazol-3-Yl)pyridazin-1-Yl]phenyl]-1,3-Oxazolidin-2-One
CID 46848917
5-Methoxy-3-(1-Phenyl-1h-Pyrazol-5-Yl)-1-[3-(Trifluoromethyl)phenyl]pyridazin-4(1h)-One
CID 59436195
1-[2-Fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
CID 46848741
1-[2-Fluoro-4-(tetrahydro-2H-pyran-4-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
CID 58072532
1-(2-Fluoro-4-pyrrolidin-1-ylphenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 122194381
3-[1-(3-Chlorophenyl)-1H-pyrazol-5-yl]-1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxypyridazin-4(1H)-one
CID 46849078
N-(3-{3-[2-(2-Fluoro-phenyl)-2H-pyrazol-3-yl]-4-oxo-4H-pyridazin-1-yl}-phenyl)-N-methyl-acetamide
CID 59370073
1-(2-fluorophenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
CID 59436207
1-(cyclopropylmethyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
CID 68014850
5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-(2,2,2-trifluoroethyl)pyridazin-4(1H)-one
CID 89586284
1-cyclopropyl-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
CID 89586444

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58072466) is 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(-c2ccc(N3CC(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is NHGUCDQJCLZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-33-20-12-30(18-8-7-16(11-17(18)24)29-13-23(25,26)14-29)28-21(22(20)32)19-9-10-27-31(19)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3.
What are the key properties of 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 453.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58072466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).