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

C25H23FN4O3 — CID 58072532

IUPAC1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C25H23FN4O3/c1-32-23-16-29(21-8-7-18(15-20(21)26)17-10-13-33-14-11-17)28-24(25(23)31)22-9-12-27-30(22)19-5-3-2-4-6-19/h2-9,12,15-17H,10-11,13-14H2,1H3
InChIKeyPFQQSVKFDVADLG-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.13
Rot. Bonds5

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

1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58072532) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58072532
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C25H23FN4O3/c1-32-23-16-29(21-8-7-18(15-20(21)26)17-10-13-33-14-11-17)28-24(25(23)31)22-9-12-27-30(22)19-5-3-2-4-6-19/h2-9,12,15-17H,10-11,13-14H2,1H3
InChIKeyPFQQSVKFDVADLG-UHFFFAOYSA-N
XLogP4.13
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58072532) is 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is PFQQSVKFDVADLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-32-23-16-29(21-8-7-18(15-20(21)26)17-10-13-33-14-11-17)28-24(25(23)31)22-9-12-27-30(22)19-5-3-2-4-6-19/h2-9,12,15-17H,10-11,13-14H2,1H3.
What are the key properties of 1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[2-fluoro-4-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 446.48 g/mol, XLogP of 4.13, 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-(oxan-4-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).