1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole

C15H15F3N2O2S — CID 139124964

IUPAC1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@H]1CC[C@@H](n2cccn2)C1
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)11-2-5-13(6-3-11)23(21,22)14-7-4-12(10-14)20-9-1-8-19-20/h1-3,5-6,8-9,12,14H,4,7,10H2/t12-,14+/m1/s1
InChIKeyNRUPOSSYFGTLMX-OCCSQVGLSA-N
MW344.36 g/mol
LogP3.47
Rot. Bonds3

About 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole

1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole (PubChem CID 139124964) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole.

Molecular Properties

Compound Name1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole
PubChem CID139124964
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@H]1CC[C@@H](n2cccn2)C1
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)11-2-5-13(6-3-11)23(21,22)14-7-4-12(10-14)20-9-1-8-19-20/h1-3,5-6,8-9,12,14H,4,7,10H2/t12-,14+/m1/s1
InChIKeyNRUPOSSYFGTLMX-OCCSQVGLSA-N
XLogP3.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole?
The IUPAC name of 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole (CID 139124964) is 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole.
What is the SMILES notation for 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole?
The canonical SMILES for 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@H]1CC[C@@H](n2cccn2)C1.
What is the InChIKey of 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole?
The InChIKey is NRUPOSSYFGTLMX-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c16-15(17,18)11-2-5-13(6-3-11)23(21,22)14-7-4-12(10-14)20-9-1-8-19-20/h1-3,5-6,8-9,12,14H,4,7,10H2/t12-,14+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole?
1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole has a molecular weight of 344.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]pyrazole is sourced from PubChem (CID 139124964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).