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

C13H14FN3O2 — CID 117412195

IUPAC3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2c(F)ccc3c2OCCCO3)cc1N
InChIInChI=1S/C13H14FN3O2/c1-17-11(15)7-9(16-17)12-8(14)3-4-10-13(12)19-6-2-5-18-10/h3-4,7H,2,5-6,15H2,1H3
InChIKeyBTDJVYACCJHCIO-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.97
Rot. Bonds1

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

3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine (PubChem CID 117412195) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
PubChem CID117412195
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2c(F)ccc3c2OCCCO3)cc1N
InChIInChI=1S/C13H14FN3O2/c1-17-11(15)7-9(16-17)12-8(14)3-4-10-13(12)19-6-2-5-18-10/h3-4,7H,2,5-6,15H2,1H3
InChIKeyBTDJVYACCJHCIO-UHFFFAOYSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine (CID 117412195) is 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine is Cn1nc(-c2c(F)ccc3c2OCCCO3)cc1N.
What is the InChIKey of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine?
The InChIKey is BTDJVYACCJHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-17-11(15)7-9(16-17)12-8(14)3-4-10-13(12)19-6-2-5-18-10/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine?
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine has a molecular weight of 263.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117412195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).