4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one

C22H21FN2O3S — CID 10251114

IUPAC4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESC[C@H]1C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN2O3S/c1-14-11-17(14)13-25-22(26)21(16-3-7-18(23)8-4-16)20(12-24-25)15-5-9-19(10-6-15)29(2,27)28/h3-10,12,14,17H,11,13H2,1-2H3/t14-,17+/m0/s1
InChIKeyQIJCIOJDEAVNCZ-WMLDXEAASA-N
MW412.49 g/mol
LogP3.78
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one

4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 10251114) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID10251114
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESC[C@H]1C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN2O3S/c1-14-11-17(14)13-25-22(26)21(16-3-7-18(23)8-4-16)20(12-24-25)15-5-9-19(10-6-15)29(2,27)28/h3-10,12,14,17H,11,13H2,1-2H3/t14-,17+/m0/s1
InChIKeyQIJCIOJDEAVNCZ-WMLDXEAASA-N
XLogP3.78
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 10251114) is 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one is C[C@H]1C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is QIJCIOJDEAVNCZ-WMLDXEAASA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-11-17(14)13-25-22(26)21(16-3-7-18(23)8-4-16)20(12-24-25)15-5-9-19(10-6-15)29(2,27)28/h3-10,12,14,17H,11,13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 412.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[(1S,2S)-2-methylcyclopropyl]methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 10251114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).