3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

C11H9F3N2O3 — CID 2823600

IUPAC3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc3c(c2)OCO3)=NN1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)10(17)4-7(15-16-10)6-1-2-8-9(3-6)19-5-18-8/h1-3,16-17H,4-5H2
InChIKeyDDEWDUHTODODBO-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.36
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (PubChem CID 2823600) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
PubChem CID2823600
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc3c(c2)OCO3)=NN1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)10(17)4-7(15-16-10)6-1-2-8-9(3-6)19-5-18-8/h1-3,16-17H,4-5H2
InChIKeyDDEWDUHTODODBO-UHFFFAOYSA-N
XLogP1.36
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2742946
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2743008
3-(10H-phenothiazin-2-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2743007
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46179560
3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 53298015
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
CID 135949578
2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 10598616
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
3-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2743009
1,3-benzodioxol-5-ol;methane
CID 68940822

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (CID 2823600) is 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is OC1(C(F)(F)F)CC(c2ccc3c(c2)OCO3)=NN1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The InChIKey is DDEWDUHTODODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)10(17)4-7(15-16-10)6-1-2-8-9(3-6)19-5-18-8/h1-3,16-17H,4-5H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol has a molecular weight of 274.20 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is sourced from PubChem (CID 2823600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).