5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine

C13H12F3N3O2 — CID 117482126

IUPAC5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc(C(F)(F)F)c3c2OCCCO3)[nH]n1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-2-7(9-6-10(17)19-18-9)11-12(8)21-5-1-4-20-11/h2-3,6H,1,4-5H2,(H3,17,18,19)
InChIKeyRASBOLGQQDIVOX-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.84
Rot. Bonds1

About 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine

5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine (PubChem CID 117482126) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
PubChem CID117482126
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc(C(F)(F)F)c3c2OCCCO3)[nH]n1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-2-7(9-6-10(17)19-18-9)11-12(8)21-5-1-4-20-11/h2-3,6H,1,4-5H2,(H3,17,18,19)
InChIKeyRASBOLGQQDIVOX-UHFFFAOYSA-N
XLogP2.84
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine (CID 117482126) is 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine is Nc1cc(-c2ccc(C(F)(F)F)c3c2OCCCO3)[nH]n1.
What is the InChIKey of 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine?
The InChIKey is RASBOLGQQDIVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-2-7(9-6-10(17)19-18-9)11-12(8)21-5-1-4-20-11/h2-3,6H,1,4-5H2,(H3,17,18,19).
What are the key properties of 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine?
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine has a molecular weight of 299.25 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117482126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).