1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone

C27H24F2N2O4S — CID 18409505

IUPAC1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone
SMILESCC(C)n1nc(OCC(=O)c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H24F2N2O4S/c1-17(2)31-26(20-8-14-23(15-9-20)36(3,33)34)25(19-6-12-22(29)13-7-19)27(30-31)35-16-24(32)18-4-10-21(28)11-5-18/h4-15,17H,16H2,1-3H3
InChIKeyVGQHAMDMYNIHPI-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.74
Rot. Bonds8

About 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone

1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone (PubChem CID 18409505) has the molecular formula C27H24F2N2O4S and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone
PubChem CID18409505
Molecular FormulaC27H24F2N2O4S
Molecular Weight510.56 g/mol
Exact Mass510.14
IUPAC Name1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone
SMILESCC(C)n1nc(OCC(=O)c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H24F2N2O4S/c1-17(2)31-26(20-8-14-23(15-9-20)36(3,33)34)25(19-6-12-22(29)13-7-19)27(30-31)35-16-24(32)18-4-10-21(28)11-5-18/h4-15,17H,16H2,1-3H3
InChIKeyVGQHAMDMYNIHPI-UHFFFAOYSA-N
XLogP5.74
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone (CID 18409505) is 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone is CC(C)n1nc(OCC(=O)c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone?
The InChIKey is VGQHAMDMYNIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4S/c1-17(2)31-26(20-8-14-23(15-9-20)36(3,33)34)25(19-6-12-22(29)13-7-19)27(30-31)35-16-24(32)18-4-10-21(28)11-5-18/h4-15,17H,16H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone?
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone has a molecular weight of 510.56 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone is sourced from PubChem (CID 18409505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).