6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol

C18H13F3N2O3 — CID 171976984

IUPAC6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESOc1c(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)ccc2c1OCCO2
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)17-13(10-4-2-1-3-5-10)14(22-23-17)11-6-7-12-16(15(11)24)26-9-8-25-12/h1-7,24H,8-9H2,(H,22,23)
InChIKeyOAFJEYIBDSMDKY-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.24
Rot. Bonds2

About 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol

6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 171976984) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID171976984
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESOc1c(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)ccc2c1OCCO2
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)17-13(10-4-2-1-3-5-10)14(22-23-17)11-6-7-12-16(15(11)24)26-9-8-25-12/h1-7,24H,8-9H2,(H,22,23)
InChIKeyOAFJEYIBDSMDKY-UHFFFAOYSA-N
XLogP4.24
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol (CID 171976984) is 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol is Oc1c(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)ccc2c1OCCO2.
What is the InChIKey of 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is OAFJEYIBDSMDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)17-13(10-4-2-1-3-5-10)14(22-23-17)11-6-7-12-16(15(11)24)26-9-8-25-12/h1-7,24H,8-9H2,(H,22,23).
What are the key properties of 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol?
6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 362.31 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 171976984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).