4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine

C12H12FN3O2 — CID 117375445

IUPAC4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H12FN3O2/c13-8-2-3-9-11(18-5-1-4-17-9)10(8)7-6-15-16-12(7)14/h2-3,6H,1,4-5H2,(H3,14,15,16)
InChIKeyXKHVTMACXNYFEY-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.96
Rot. Bonds1

About 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine

4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine (PubChem CID 117375445) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
PubChem CID117375445
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H12FN3O2/c13-8-2-3-9-11(18-5-1-4-17-9)10(8)7-6-15-16-12(7)14/h2-3,6H,1,4-5H2,(H3,14,15,16)
InChIKeyXKHVTMACXNYFEY-UHFFFAOYSA-N
XLogP1.96
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine (CID 117375445) is 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1c(F)ccc2c1OCCCO2.
What is the InChIKey of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine?
The InChIKey is XKHVTMACXNYFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-2-3-9-11(18-5-1-4-17-9)10(8)7-6-15-16-12(7)14/h2-3,6H,1,4-5H2,(H3,14,15,16).
What are the key properties of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine?
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine has a molecular weight of 249.24 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117375445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).