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

C25H25FN4O2 — CID 69409048

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
SMILESCc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)n(C)n1
InChIInChI=1S/C25H25FN4O2/c1-16-13-20(29(3)27-16)15-30-25(32)22(12-11-18-7-6-8-19(26)14-18)24(17(2)28-30)21-9-4-5-10-23(21)31/h4-10,13-14,31H,11-12,15H2,1-3H3
InChIKeyCXAGIHGEBDNSLX-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.94
Rot. Bonds6

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

2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (PubChem CID 69409048) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
PubChem CID69409048
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
SMILESCc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)n(C)n1
InChIInChI=1S/C25H25FN4O2/c1-16-13-20(29(3)27-16)15-30-25(32)22(12-11-18-7-6-8-19(26)14-18)24(17(2)28-30)21-9-4-5-10-23(21)31/h4-10,13-14,31H,11-12,15H2,1-3H3
InChIKeyCXAGIHGEBDNSLX-UHFFFAOYSA-N
XLogP3.94
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
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)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (CID 69409048) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is Cc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is CXAGIHGEBDNSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-16-13-20(29(3)27-16)15-30-25(32)22(12-11-18-7-6-8-19(26)14-18)24(17(2)28-30)21-9-4-5-10-23(21)31/h4-10,13-14,31H,11-12,15H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 432.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 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)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 69409048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).