4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole

C18H21F3N2O3S — CID 90105854

IUPAC4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole
SMILESCCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C18H21F3N2O3S/c1-3-26-14-5-6-15(9-14)27(24,25)17-7-4-12(8-16(17)18(19,20)21)13-10-22-23(2)11-13/h4,7-8,10-11,14-15H,3,5-6,9H2,1-2H3/t14-,15-/m0/s1
InChIKeyNKZFPMGLHNHICQ-GJZGRUSLSA-N
MW402.44 g/mol
LogP3.84
Rot. Bonds5

About 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole

4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole (PubChem CID 90105854) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole
PubChem CID90105854
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole
SMILESCCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C18H21F3N2O3S/c1-3-26-14-5-6-15(9-14)27(24,25)17-7-4-12(8-16(17)18(19,20)21)13-10-22-23(2)11-13/h4,7-8,10-11,14-15H,3,5-6,9H2,1-2H3/t14-,15-/m0/s1
InChIKeyNKZFPMGLHNHICQ-GJZGRUSLSA-N
XLogP3.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole?
The IUPAC name of 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole (CID 90105854) is 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole?
The canonical SMILES for 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole is CCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole?
The InChIKey is NKZFPMGLHNHICQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c1-3-26-14-5-6-15(9-14)27(24,25)17-7-4-12(8-16(17)18(19,20)21)13-10-22-23(2)11-13/h4,7-8,10-11,14-15H,3,5-6,9H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole?
4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole has a molecular weight of 402.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole is sourced from PubChem (CID 90105854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).