(3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol

C14H16FN3O3S — CID 131926479

IUPAC(3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H16FN3O3S/c1-10-3-4-11(18-6-2-5-16-18)7-14(10)22(20,21)17-8-12(15)13(19)9-17/h2-7,12-13,19H,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyWZFBMBVFWVQKAI-CHWSQXEVSA-N
MW325.37 g/mol
LogP0.88
Rot. Bonds3

About (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol

(3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 131926479) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID131926479
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name(3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H16FN3O3S/c1-10-3-4-11(18-6-2-5-16-18)7-14(10)22(20,21)17-8-12(15)13(19)9-17/h2-7,12-13,19H,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyWZFBMBVFWVQKAI-CHWSQXEVSA-N
XLogP0.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol (CID 131926479) is (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is WZFBMBVFWVQKAI-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-10-3-4-11(18-6-2-5-16-18)7-14(10)22(20,21)17-8-12(15)13(19)9-17/h2-7,12-13,19H,8-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol?
(3R,4R)-4-fluoro-1-(2-methyl-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 325.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 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-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 131926479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).