(3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol

C13H16FN3O3S2 — CID 131916497

IUPAC(3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol
SMILESCc1cc(-c2cc(S(=O)(=O)N3C[C@@H](O)[C@H](F)C3)c(C)s2)n[nH]1
InChIInChI=1S/C13H16FN3O3S2/c1-7-3-10(16-15-7)12-4-13(8(2)21-12)22(19,20)17-5-9(14)11(18)6-17/h3-4,9,11,18H,5-6H2,1-2H3,(H,15,16)/t9-,11-/m1/s1
InChIKeyJJYKTLZDKDAMON-MWLCHTKSSA-N
MW345.42 g/mol
LogP1.46
Rot. Bonds3

About (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol

(3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol (PubChem CID 131916497) has the molecular formula C13H16FN3O3S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol
PubChem CID131916497
Molecular FormulaC13H16FN3O3S2
Molecular Weight345.42 g/mol
Exact Mass345.06
IUPAC Name(3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol
SMILESCc1cc(-c2cc(S(=O)(=O)N3C[C@@H](O)[C@H](F)C3)c(C)s2)n[nH]1
InChIInChI=1S/C13H16FN3O3S2/c1-7-3-10(16-15-7)12-4-13(8(2)21-12)22(19,20)17-5-9(14)11(18)6-17/h3-4,9,11,18H,5-6H2,1-2H3,(H,15,16)/t9-,11-/m1/s1
InChIKeyJJYKTLZDKDAMON-MWLCHTKSSA-N
XLogP1.46
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol (CID 131916497) is (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol is Cc1cc(-c2cc(S(=O)(=O)N3C[C@@H](O)[C@H](F)C3)c(C)s2)n[nH]1.
What is the InChIKey of (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol?
The InChIKey is JJYKTLZDKDAMON-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16FN3O3S2/c1-7-3-10(16-15-7)12-4-13(8(2)21-12)22(19,20)17-5-9(14)11(18)6-17/h3-4,9,11,18H,5-6H2,1-2H3,(H,15,16)/t9-,11-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol?
(3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol has a molecular weight of 345.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 131916497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).