3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol

C15H23F3N2O3 — CID 100761506

IUPAC3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn(CCCO[C@H]2CCCCO2)nc1C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)14-12(5-3-8-21)11-20(19-14)7-4-10-23-13-6-1-2-9-22-13/h11,13,21H,1-10H2/t13-/m0/s1
InChIKeyJXENDEBOAWFWNM-ZDUSSCGKSA-N
MW336.35 g/mol
LogP2.76
Rot. Bonds8

About 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol

3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol (PubChem CID 100761506) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
PubChem CID100761506
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn(CCCO[C@H]2CCCCO2)nc1C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)14-12(5-3-8-21)11-20(19-14)7-4-10-23-13-6-1-2-9-22-13/h11,13,21H,1-10H2/t13-/m0/s1
InChIKeyJXENDEBOAWFWNM-ZDUSSCGKSA-N
XLogP2.76
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol (CID 100761506) is 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol is OCCCc1cn(CCCO[C@H]2CCCCO2)nc1C(F)(F)F.
What is the InChIKey of 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The InChIKey is JXENDEBOAWFWNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c16-15(17,18)14-12(5-3-8-21)11-20(19-14)7-4-10-23-13-6-1-2-9-22-13/h11,13,21H,1-10H2/t13-/m0/s1.
What are the key properties of 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol has a molecular weight of 336.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(2S)-oxan-2-yl]oxypropyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 100761506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).