N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C14H12F3N3O3 — CID 91938263

IUPACN-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)8-20-7-10(6-18-20)19-13(21)9-1-2-11-12(5-9)23-4-3-22-11/h1-2,5-7H,3-4,8H2,(H,19,21)
InChIKeyZUHFIXWGSDXSDY-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.47
Rot. Bonds3

About N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 91938263) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID91938263
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC NameN-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)8-20-7-10(6-18-20)19-13(21)9-1-2-11-12(5-9)23-4-3-22-11/h1-2,5-7H,3-4,8H2,(H,19,21)
InChIKeyZUHFIXWGSDXSDY-UHFFFAOYSA-N
XLogP2.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 91938263) is N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cnn(CC(F)(F)F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZUHFIXWGSDXSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)8-20-7-10(6-18-20)19-13(21)9-1-2-11-12(5-9)23-4-3-22-11/h1-2,5-7H,3-4,8H2,(H,19,21).
What are the key properties of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 327.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 91938263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).