3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole

C18H15F3N4O2S2 — CID 68656452

IUPAC3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1.c1cn[nH]c1
InChIInChI=1S/C15H11F3N2O2S2.C3H4N2/c1-24(21,22)10-4-2-3-9(7-10)12-5-6-13(23-12)11-8-14(20-19-11)15(16,17)18;1-2-4-5-3-1/h2-8H,1H3,(H,19,20);1-3H,(H,4,5)
InChIKeyPUECCJWNBQRSRY-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.64
Rot. Bonds3

About 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole

3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole (PubChem CID 68656452) has the molecular formula C18H15F3N4O2S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole.

Molecular Properties

Compound Name3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole
PubChem CID68656452
Molecular FormulaC18H15F3N4O2S2
Molecular Weight440.47 g/mol
Exact Mass440.06
IUPAC Name3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1.c1cn[nH]c1
InChIInChI=1S/C15H11F3N2O2S2.C3H4N2/c1-24(21,22)10-4-2-3-9(7-10)12-5-6-13(23-12)11-8-14(20-19-11)15(16,17)18;1-2-4-5-3-1/h2-8H,1H3,(H,19,20);1-3H,(H,4,5)
InChIKeyPUECCJWNBQRSRY-UHFFFAOYSA-N
XLogP4.64
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole?
The IUPAC name of 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole (CID 68656452) is 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole.
What is the SMILES notation for 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole?
The canonical SMILES for 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1.c1cn[nH]c1.
What is the InChIKey of 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole?
The InChIKey is PUECCJWNBQRSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S2.C3H4N2/c1-24(21,22)10-4-2-3-9(7-10)12-5-6-13(23-12)11-8-14(20-19-11)15(16,17)18;1-2-4-5-3-1/h2-8H,1H3,(H,19,20);1-3H,(H,4,5).
What are the key properties of 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole?
3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole has a molecular weight of 440.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)-1H-pyrazole;1H-pyrazole is sourced from PubChem (CID 68656452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).