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

C28H33FN2O5S — CID 11341519

IUPAC1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1nn(CC(=O)C(C)(C)C)c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN2O5S/c1-27(2,3)22(32)16-31-25(19-10-14-21(15-11-19)37(7,34)35)24(18-8-12-20(29)13-9-18)26(30-31)36-17-23(33)28(4,5)6/h8-15H,16-17H2,1-7H3
InChIKeyLBDRMMCWDITCHG-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.37
Rot. Bonds8

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

1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 11341519) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID11341519
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Name1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1nn(CC(=O)C(C)(C)C)c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN2O5S/c1-27(2,3)22(32)16-31-25(19-10-14-21(15-11-19)37(7,34)35)24(18-8-12-20(29)13-9-18)26(30-31)36-17-23(33)28(4,5)6/h8-15H,16-17H2,1-7H3
InChIKeyLBDRMMCWDITCHG-UHFFFAOYSA-N
XLogP5.37
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one (CID 11341519) is 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1nn(CC(=O)C(C)(C)C)c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is LBDRMMCWDITCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-27(2,3)22(32)16-31-25(19-10-14-21(15-11-19)37(7,34)35)24(18-8-12-20(29)13-9-18)26(30-31)36-17-23(33)28(4,5)6/h8-15H,16-17H2,1-7H3.
What are the key properties of 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 528.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethyl-2-oxobutoxy)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 11341519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).