1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol

C13H21F3N2O2 — CID 82697395

IUPAC1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol
SMILESCCc1nn(CCOCC(F)(F)F)c(CC)c1C(C)O
InChIInChI=1S/C13H21F3N2O2/c1-4-10-12(9(3)19)11(5-2)18(17-10)6-7-20-8-13(14,15)16/h9,19H,4-8H2,1-3H3
InChIKeyWMPFMXICSCIWFL-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.64
Rot. Bonds7

About 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol

1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol (PubChem CID 82697395) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol
PubChem CID82697395
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol
SMILESCCc1nn(CCOCC(F)(F)F)c(CC)c1C(C)O
InChIInChI=1S/C13H21F3N2O2/c1-4-10-12(9(3)19)11(5-2)18(17-10)6-7-20-8-13(14,15)16/h9,19H,4-8H2,1-3H3
InChIKeyWMPFMXICSCIWFL-UHFFFAOYSA-N
XLogP2.64
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-difluoroethyl)-1-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-ol
CID 90162237
1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-ol
CID 90162790
1-(3-Ethoxybutyl)-5-ethyl-4-methyl-3-(trifluoromethyl)pyrazole
CID 123365190
Ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate
CID 123821640
[3-(1,1-Difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane
CID 145222067
1-[1,4-Dimethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanol
CID 146874436
(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol
CID 167116002
[3-Cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol
CID 167239528
(4S)-1-[(3R)-3-ethoxy-4,4,4-trifluorobutyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168250422
1-(5,5-Difluorooxan-3-yl)-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168250429
1-Cyclobutyl-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol;difluoro(methoxy)methane
CID 168250431
(4S)-5,5-difluoro-3-(trifluoromethyl)-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168250439

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol?
The IUPAC name of 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol (CID 82697395) is 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol.
What is the SMILES notation for 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol?
The canonical SMILES for 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol is CCc1nn(CCOCC(F)(F)F)c(CC)c1C(C)O.
What is the InChIKey of 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol?
The InChIKey is WMPFMXICSCIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-4-10-12(9(3)19)11(5-2)18(17-10)6-7-20-8-13(14,15)16/h9,19H,4-8H2,1-3H3.
What are the key properties of 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol?
1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol has a molecular weight of 294.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanol is sourced from PubChem (CID 82697395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).