[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate

C15H17F2N3O4S — CID 156785824

IUPAC[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H17F2N3O4S/c1-25(22,23)24-13-3-5-19(9-13)15(21)20-14(2-4-18-20)10-6-11(16)8-12(17)7-10/h4,6-8,13-14H,2-3,5,9H2,1H3/t13-,14+/m1/s1
InChIKeyXAAVETSZOSVOSN-KGLIPLIRSA-N
MW373.38 g/mol
LogP1.87
Rot. Bonds3

About [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate

[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 156785824) has the molecular formula C15H17F2N3O4S and a molecular weight of 373.38 g/mol. Its IUPAC name is [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID156785824
Molecular FormulaC15H17F2N3O4S
Molecular Weight373.38 g/mol
Exact Mass373.09
IUPAC Name[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H17F2N3O4S/c1-25(22,23)24-13-3-5-19(9-13)15(21)20-14(2-4-18-20)10-6-11(16)8-12(17)7-10/h4,6-8,13-14H,2-3,5,9H2,1H3/t13-,14+/m1/s1
InChIKeyXAAVETSZOSVOSN-KGLIPLIRSA-N
XLogP1.87
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-1H-pyridin-2-one
CID 166747249
6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxamide
CID 175152668
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 166747332
6-[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxyimidazo[1,2-b]pyridazine-3-carboxamide
CID 156785810
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid
CID 156785731
[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 166747364
[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857503

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate (CID 156785824) is [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CCN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1.
What is the InChIKey of [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is XAAVETSZOSVOSN-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17F2N3O4S/c1-25(22,23)24-13-3-5-19(9-13)15(21)20-14(2-4-18-20)10-6-11(16)8-12(17)7-10/h4,6-8,13-14H,2-3,5,9H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate?
[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 373.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 156785824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).