1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one

C24H25FN2O5S — CID 18409462

IUPAC1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one
SMILESCCC(=O)COc1nn(CC(=O)CC)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H25FN2O5S/c1-4-19(28)14-27-23(17-6-10-18(25)11-7-17)22(24(26-27)32-15-20(29)5-2)16-8-12-21(13-9-16)33(3,30)31/h6-13H,4-5,14-15H2,1-3H3
InChIKeyHFDIWSHALLHGGM-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.10
Rot. Bonds10

About 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one

1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one (PubChem CID 18409462) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one
PubChem CID18409462
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one
SMILESCCC(=O)COc1nn(CC(=O)CC)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H25FN2O5S/c1-4-19(28)14-27-23(17-6-10-18(25)11-7-17)22(24(26-27)32-15-20(29)5-2)16-8-12-21(13-9-16)33(3,30)31/h6-13H,4-5,14-15H2,1-3H3
InChIKeyHFDIWSHALLHGGM-UHFFFAOYSA-N
XLogP4.10
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one (CID 18409462) is 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one is CCC(=O)COc1nn(CC(=O)CC)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one?
The InChIKey is HFDIWSHALLHGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-4-19(28)14-27-23(17-6-10-18(25)11-7-17)22(24(26-27)32-15-20(29)5-2)16-8-12-21(13-9-16)33(3,30)31/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one?
1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one has a molecular weight of 472.54 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-oxobutoxy)pyrazol-1-yl]butan-2-one is sourced from PubChem (CID 18409462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).