3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole

C12H12F3N3O2S2 — CID 53083739

IUPAC3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1)N1CCCC1
InChIInChI=1S/C12H12F3N3O2S2/c13-12(14,15)10-7-8(16-17-10)9-3-4-11(21-9)22(19,20)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyALVRPAUYCFMYBP-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.94
Rot. Bonds3

About 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole

3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 53083739) has the molecular formula C12H12F3N3O2S2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID53083739
Molecular FormulaC12H12F3N3O2S2
Molecular Weight351.38 g/mol
Exact Mass351.03
IUPAC Name3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1)N1CCCC1
InChIInChI=1S/C12H12F3N3O2S2/c13-12(14,15)10-7-8(16-17-10)9-3-4-11(21-9)22(19,20)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyALVRPAUYCFMYBP-UHFFFAOYSA-N
XLogP2.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole (CID 53083739) is 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole is O=S(=O)(c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1)N1CCCC1.
What is the InChIKey of 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is ALVRPAUYCFMYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S2/c13-12(14,15)10-7-8(16-17-10)9-3-4-11(21-9)22(19,20)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2,(H,16,17).
What are the key properties of 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 351.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 53083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).