(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol

C14H15F2N3O3S — CID 100696306

IUPAC(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol
SMILESCn1nccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2N3O3S/c1-18-14(4-5-17-18)23(21,22)19-8-10(20)7-13(19)9-2-3-11(15)12(16)6-9/h2-6,10,13,20H,7-8H2,1H3/t10-,13-/m0/s1
InChIKeyHQIASMLXZTTZGT-GWCFXTLKSA-N
MW343.36 g/mol
LogP1.19
Rot. Bonds3

About (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol

(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol (PubChem CID 100696306) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol
PubChem CID100696306
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol
SMILESCn1nccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2N3O3S/c1-18-14(4-5-17-18)23(21,22)19-8-10(20)7-13(19)9-2-3-11(15)12(16)6-9/h2-6,10,13,20H,7-8H2,1H3/t10-,13-/m0/s1
InChIKeyHQIASMLXZTTZGT-GWCFXTLKSA-N
XLogP1.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol (CID 100696306) is (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol is Cn1nccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol?
The InChIKey is HQIASMLXZTTZGT-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-18-14(4-5-17-18)23(21,22)19-8-10(20)7-13(19)9-2-3-11(15)12(16)6-9/h2-6,10,13,20H,7-8H2,1H3/t10-,13-/m0/s1.
What are the key properties of (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol?
(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol has a molecular weight of 343.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 100696306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).