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

C13H12F3N3O2 — CID 117482121

IUPAC4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-2-7(8-6-18-19-12(8)17)10-11(9)21-5-1-4-20-10/h2-3,6H,1,4-5H2,(H3,17,18,19)
InChIKeyAKHOWPUMKCWDJE-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.84
Rot. Bonds1

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

4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine (PubChem CID 117482121) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine
PubChem CID117482121
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-2-7(8-6-18-19-12(8)17)10-11(9)21-5-1-4-20-10/h2-3,6H,1,4-5H2,(H3,17,18,19)
InChIKeyAKHOWPUMKCWDJE-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

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

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Related Compounds

5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126
1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine
CID 117498682
4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
CID 117455930
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
CID 117375445
4-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 117395726
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
CID 117401942
4-(5-amino-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenol
CID 117359093
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-5-amine
CID 117476939
5-(5-amino-1H-pyrazol-4-yl)-1,3-benzodioxol-4-ol
CID 117311798
2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine (CID 117482121) is 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine?
The InChIKey is AKHOWPUMKCWDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-2-7(8-6-18-19-12(8)17)10-11(9)21-5-1-4-20-10/h2-3,6H,1,4-5H2,(H3,17,18,19).
What are the key properties of 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine?
4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-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 4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117482121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).