2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one

C21H19FN2O3S — CID 18369409

IUPAC2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2nn(CC3CC3)c(=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-28(26,27)18-10-6-16(7-11-18)21-19(15-4-8-17(22)9-5-15)12-20(25)24(23-21)13-14-2-3-14/h4-12,14H,2-3,13H2,1H3
InChIKeyLDWAHYDZWZKGBZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.53
Rot. Bonds5

About 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one

2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 18369409) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID18369409
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2nn(CC3CC3)c(=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-28(26,27)18-10-6-16(7-11-18)21-19(15-4-8-17(22)9-5-15)12-20(25)24(23-21)13-14-2-3-14/h4-12,14H,2-3,13H2,1H3
InChIKeyLDWAHYDZWZKGBZ-UHFFFAOYSA-N
XLogP3.53
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one (CID 18369409) is 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2nn(CC3CC3)c(=O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is LDWAHYDZWZKGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-28(26,27)18-10-6-16(7-11-18)21-19(15-4-8-17(22)9-5-15)12-20(25)24(23-21)13-14-2-3-14/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one?
2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 398.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 18369409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).