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

C12H12FN3O2 — CID 117375477

IUPAC3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cc3c(cc2F)OCCO3)cc1N
InChIInChI=1S/C12H12FN3O2/c1-16-12(14)6-9(15-16)7-4-10-11(5-8(7)13)18-3-2-17-10/h4-6H,2-3,14H2,1H3
InChIKeyKIHCYIMCIJFWID-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.58
Rot. Bonds1

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

3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine (PubChem CID 117375477) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
PubChem CID117375477
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cc3c(cc2F)OCCO3)cc1N
InChIInChI=1S/C12H12FN3O2/c1-16-12(14)6-9(15-16)7-4-10-11(5-8(7)13)18-3-2-17-10/h4-6H,2-3,14H2,1H3
InChIKeyKIHCYIMCIJFWID-UHFFFAOYSA-N
XLogP1.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 137004842
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
CID 117444365
5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid
CID 117385186
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
CID 117451239
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
CID 117412195
5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160
4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117341693
3-(5-fluoro-1,2-dimethylindol-6-yl)-1-methylpyrazol-5-amine
CID 117399367
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117402139

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine (CID 117375477) is 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine is Cn1nc(-c2cc3c(cc2F)OCCO3)cc1N.
What is the InChIKey of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine?
The InChIKey is KIHCYIMCIJFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-12(14)6-9(15-16)7-4-10-11(5-8(7)13)18-3-2-17-10/h4-6H,2-3,14H2,1H3.
What are the key properties of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine?
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine has a molecular weight of 249.24 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117375477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).