5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one

C21H23F3N4O4S — CID 146569065

IUPAC5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH]n(-c3cc(C(F)(F)F)[nH]n3)c(=O)c2CCC2CCOCC2)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-33(30,31)15-5-3-14(4-6-15)19-16(7-2-13-8-10-32-11-9-13)20(29)28(27-19)18-12-17(25-26-18)21(22,23)24/h3-6,12-13,27H,2,7-11H2,1H3,(H,25,26)
InChIKeyIRZDCRRRVIGTQN-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.34
Rot. Bonds6

About 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one

5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (PubChem CID 146569065) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
PubChem CID146569065
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH]n(-c3cc(C(F)(F)F)[nH]n3)c(=O)c2CCC2CCOCC2)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-33(30,31)15-5-3-14(4-6-15)19-16(7-2-13-8-10-32-11-9-13)20(29)28(27-19)18-12-17(25-26-18)21(22,23)24/h3-6,12-13,27H,2,7-11H2,1H3,(H,25,26)
InChIKeyIRZDCRRRVIGTQN-UHFFFAOYSA-N
XLogP3.34
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (CID 146569065) is 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is CS(=O)(=O)c1ccc(-c2[nH]n(-c3cc(C(F)(F)F)[nH]n3)c(=O)c2CCC2CCOCC2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The InChIKey is IRZDCRRRVIGTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-33(30,31)15-5-3-14(4-6-15)19-16(7-2-13-8-10-32-11-9-13)20(29)28(27-19)18-12-17(25-26-18)21(22,23)24/h3-6,12-13,27H,2,7-11H2,1H3,(H,25,26).
What are the key properties of 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one has a molecular weight of 484.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).