(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol

C13H14F8N2O2 — CID 168250422

IUPAC(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
SMILESCCO[C@H](CCN1C2=C([C@@H](C(C2)(F)F)O)C(=N1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F8N2O2/c1-2-25-7(12(16,17)18)3-4-23-6-5-11(14,15)10(24)8(6)9(22-23)13(19,20)21/h7,10,24H,2-5H2,1H3/t7-,10+/m1/s1
InChIKeyPTHCJOXGEHFQHC-XCBNKYQSSA-N
MW382.25 g/mol
LogP2.70
Rot. Bonds5

About (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol

(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol (PubChem CID 168250422) has the molecular formula C13H14F8N2O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol.

Molecular Properties

Compound Name(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
PubChem CID168250422
Molecular FormulaC13H14F8N2O2
Molecular Weight382.25 g/mol
Exact Mass382.09
IUPAC Name(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
SMILESCCO[C@H](CCN1C2=C([C@@H](C(C2)(F)F)O)C(=N1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F8N2O2/c1-2-25-7(12(16,17)18)3-4-23-6-5-11(14,15)10(24)8(6)9(22-23)13(19,20)21/h7,10,24H,2-5H2,1H3/t7-,10+/m1/s1
InChIKeyPTHCJOXGEHFQHC-XCBNKYQSSA-N
XLogP2.70
TPSA47.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity470

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
The IUPAC name of (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol (CID 168250422) is (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol.
What is the SMILES notation for (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
The canonical SMILES for (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol is CCO[C@H](CCN1C2=C([C@@H](C(C2)(F)F)O)C(=N1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
The InChIKey is PTHCJOXGEHFQHC-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H14F8N2O2/c1-2-25-7(12(16,17)18)3-4-23-6-5-11(14,15)10(24)8(6)9(22-23)13(19,20)21/h7,10,24H,2-5H2,1H3/t7-,10+/m1/s1.
What are the key properties of (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol has a molecular weight of 382.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol is sourced from PubChem (CID 168250422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).