1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol

C12H19F3N2O2 — CID 55109030

IUPAC1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C12H19F3N2O2/c1-4-10(18)11-8(2)16-17(9(11)3)5-6-19-7-12(13,14)15/h10,18H,4-7H2,1-3H3
InChIKeyQSJSUNSKSVBWCL-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.52
Rot. Bonds6

About 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol

1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol (PubChem CID 55109030) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol
PubChem CID55109030
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C12H19F3N2O2/c1-4-10(18)11-8(2)16-17(9(11)3)5-6-19-7-12(13,14)15/h10,18H,4-7H2,1-3H3
InChIKeyQSJSUNSKSVBWCL-UHFFFAOYSA-N
XLogP2.52
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.52
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

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
(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
(4S)-1-(5,5-difluorooxan-3-yl)-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168250467
1-[(3R)-4,4,4-trifluoro-3-methoxybutyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-ol
CID 168250527
(4S)-5,5-difluoro-1-[(1R,2S)-2-methoxycyclohexyl]-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168250557
(1S)-1-[1-[(1R,3R)-3-(difluoromethoxy)cyclohexyl]-5-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoroethanol
CID 168250605
(4S)-1-[(3S)-5,5-difluorooxan-3-yl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168250629

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol (CID 55109030) is 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol is CCC(O)c1c(C)nn(CCOCC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol?
The InChIKey is QSJSUNSKSVBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-4-10(18)11-8(2)16-17(9(11)3)5-6-19-7-12(13,14)15/h10,18H,4-7H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol?
1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol has a molecular weight of 280.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 55109030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).