1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C24H18F5N5O2 — CID 46848740

IUPAC1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(N3CC(F)(F)C(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C24H18F5N5O2/c1-36-20-12-33(18-8-7-16(11-17(18)25)32-13-23(26,27)24(28,29)14-32)31-21(22(20)35)19-9-10-30-34(19)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyRBTZOZXTUHHOST-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 46848740) has the molecular formula C24H18F5N5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID46848740
Molecular FormulaC24H18F5N5O2
Molecular Weight503.43 g/mol
Exact Mass503.14
IUPAC Name1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(N3CC(F)(F)C(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C24H18F5N5O2/c1-36-20-12-33(18-8-7-16(11-17(18)25)32-13-23(26,27)24(28,29)14-32)31-21(22(20)35)19-9-10-30-34(19)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyRBTZOZXTUHHOST-UHFFFAOYSA-N
XLogP4.32
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 46848740) is 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(-c2ccc(N3CC(F)(F)C(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is RBTZOZXTUHHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O2/c1-36-20-12-33(18-8-7-16(11-17(18)25)32-13-23(26,27)24(28,29)14-32)31-21(22(20)35)19-9-10-30-34(19)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3.
What are the key properties of 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 503.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 46848740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).