4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C17H15F3N4O2S2 — CID 2525054

IUPAC4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(-c2csc(-n3nccc3C(F)(F)F)n2)cc1)N1CCCC1
InChIInChI=1S/C17H15F3N4O2S2/c18-17(19,20)15-7-8-21-24(15)16-22-14(11-27-16)12-3-5-13(6-4-12)28(25,26)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2
InChIKeyXPLLQGHMUPQXDY-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.80
Rot. Bonds4

About 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 2525054) has the molecular formula C17H15F3N4O2S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID2525054
Molecular FormulaC17H15F3N4O2S2
Molecular Weight428.46 g/mol
Exact Mass428.06
IUPAC Name4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(-c2csc(-n3nccc3C(F)(F)F)n2)cc1)N1CCCC1
InChIInChI=1S/C17H15F3N4O2S2/c18-17(19,20)15-7-8-21-24(15)16-22-14(11-27-16)12-3-5-13(6-4-12)28(25,26)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2
InChIKeyXPLLQGHMUPQXDY-UHFFFAOYSA-N
XLogP3.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 2525054) is 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is O=S(=O)(c1ccc(-c2csc(-n3nccc3C(F)(F)F)n2)cc1)N1CCCC1.
What is the InChIKey of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is XPLLQGHMUPQXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S2/c18-17(19,20)15-7-8-21-24(15)16-22-14(11-27-16)12-3-5-13(6-4-12)28(25,26)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2.
What are the key properties of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 428.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 2525054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).