3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

C12H11F3N2O3 — CID 2742946

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc3c(c2)OCCO3)=NN1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)11(18)6-8(16-17-11)7-1-2-9-10(5-7)20-4-3-19-9/h1-2,5,17-18H,3-4,6H2
InChIKeyVRMGUPJGDSYAON-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.41
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (PubChem CID 2742946) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
PubChem CID2742946
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc3c(c2)OCCO3)=NN1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)11(18)6-8(16-17-11)7-1-2-9-10(5-7)20-4-3-19-9/h1-2,5,17-18H,3-4,6H2
InChIKeyVRMGUPJGDSYAON-UHFFFAOYSA-N
XLogP1.41
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2823600
(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 6934344
3-(10H-phenothiazin-2-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2743007
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2743008
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene
CID 11499898
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 172650766
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (CID 2742946) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is OC1(C(F)(F)F)CC(c2ccc3c(c2)OCCO3)=NN1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The InChIKey is VRMGUPJGDSYAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c13-12(14,15)11(18)6-8(16-17-11)7-1-2-9-10(5-7)20-4-3-19-9/h1-2,5,17-18H,3-4,6H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol has a molecular weight of 288.23 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is sourced from PubChem (CID 2742946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).