3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

C13H11F3N2O3 — CID 2743008

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESOC1(C(F)(F)F)CC(C=Cc2ccc3c(c2)OCO3)=NN1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)12(19)6-9(17-18-12)3-1-8-2-4-10-11(5-8)21-7-20-10/h1-5,18-19H,6-7H2
InChIKeyVOCGSTDFDBTNDA-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.03
Rot. Bonds2

About 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (PubChem CID 2743008) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
PubChem CID2743008
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESOC1(C(F)(F)F)CC(C=Cc2ccc3c(c2)OCO3)=NN1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)12(19)6-9(17-18-12)3-1-8-2-4-10-11(5-8)21-7-20-10/h1-5,18-19H,6-7H2
InChIKeyVOCGSTDFDBTNDA-UHFFFAOYSA-N
XLogP2.03
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.03
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
3-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 5290045
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 76963433
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
5-(1,3-benzodioxol-5-yl)-3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dihydro-1,2-oxazole
CID 10449716
2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 2896089
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (CID 2743008) is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is OC1(C(F)(F)F)CC(C=Cc2ccc3c(c2)OCO3)=NN1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The InChIKey is VOCGSTDFDBTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)12(19)6-9(17-18-12)3-1-8-2-4-10-11(5-8)21-7-20-10/h1-5,18-19H,6-7H2.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol has a molecular weight of 300.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is sourced from PubChem (CID 2743008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).