2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

C26H25FN4O2 — CID 69399556

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2cc(C)nn2C)c(=O)c1C=Cc1cccc(F)c1
InChIInChI=1S/C26H25FN4O2/c1-17-14-21(30(3)28-17)16-31-26(32)23(13-12-19-8-7-9-20(27)15-19)25(18(2)29-31)22-10-5-6-11-24(22)33-4/h5-15H,16H2,1-4H3
InChIKeyBAOYLNKUFSVSDD-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.63
Rot. Bonds6

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (PubChem CID 69399556) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
PubChem CID69399556
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2cc(C)nn2C)c(=O)c1C=Cc1cccc(F)c1
InChIInChI=1S/C26H25FN4O2/c1-17-14-21(30(3)28-17)16-31-26(32)23(13-12-19-8-7-9-20(27)15-19)25(18(2)29-31)22-10-5-6-11-24(22)33-4/h5-15H,16H2,1-4H3
InChIKeyBAOYLNKUFSVSDD-UHFFFAOYSA-N
XLogP4.63
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (CID 69399556) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is COc1ccccc1-c1c(C)nn(Cc2cc(C)nn2C)c(=O)c1C=Cc1cccc(F)c1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is BAOYLNKUFSVSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-17-14-21(30(3)28-17)16-31-26(32)23(13-12-19-8-7-9-20(27)15-19)25(18(2)29-31)22-10-5-6-11-24(22)33-4/h5-15H,16H2,1-4H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 444.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethenyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 69399556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).