5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine

C13H14FN3O3 — CID 117447594

IUPAC5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine
SMILESCOc1c(F)cc2c(c1-c1cc(N)n[nH]1)OCCCO2
InChIInChI=1S/C13H14FN3O3/c1-18-12-7(14)5-9-13(20-4-2-3-19-9)11(12)8-6-10(15)17-16-8/h5-6H,2-4H2,1H3,(H3,15,16,17)
InChIKeyQXKUVMFQOJQKPI-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.97
Rot. Bonds2

About 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine

5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine (PubChem CID 117447594) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine
PubChem CID117447594
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine
SMILESCOc1c(F)cc2c(c1-c1cc(N)n[nH]1)OCCCO2
InChIInChI=1S/C13H14FN3O3/c1-18-12-7(14)5-9-13(20-4-2-3-19-9)11(12)8-6-10(15)17-16-8/h5-6H,2-4H2,1H3,(H3,15,16,17)
InChIKeyQXKUVMFQOJQKPI-UHFFFAOYSA-N
XLogP1.97
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine with MolForge

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Related Compounds

5-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-3-amine
CID 117416700
4-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-5-amine
CID 117416678
6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 137011612
5-(3-fluoro-2,5,6-trimethoxyphenyl)-1H-pyrazol-3-amine
CID 117421240
5-(3-bromo-2,5-difluoro-6-methoxyphenyl)-1H-pyrazol-3-amine
CID 117488856
4-(3-amino-1H-pyrazol-5-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 137017138
5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984
5-(3,5-difluoro-2-methoxyphenyl)-1H-pyrazol-3-amine
CID 117322792
3-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperidine
CID 117451438
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117427132

Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine (CID 117447594) is 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine is COc1c(F)cc2c(c1-c1cc(N)n[nH]1)OCCCO2.
What is the InChIKey of 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine?
The InChIKey is QXKUVMFQOJQKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-18-12-7(14)5-9-13(20-4-2-3-19-9)11(12)8-6-10(15)17-16-8/h5-6H,2-4H2,1H3,(H3,15,16,17).
What are the key properties of 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine?
5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine has a molecular weight of 279.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117447594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).