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

C12H12FN3O3 — CID 137004842

IUPAC7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCn1nc(-c2cc3c(c(F)c2O)OCCO3)cc1N
InChIInChI=1S/C12H12FN3O3/c1-16-9(14)5-7(15-16)6-4-8-12(10(13)11(6)17)19-3-2-18-8/h4-5,17H,2-3,14H2,1H3
InChIKeyGTHFPXWHVYGBNV-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.29
Rot. Bonds1

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

7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 137004842) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID137004842
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCn1nc(-c2cc3c(c(F)c2O)OCCO3)cc1N
InChIInChI=1S/C12H12FN3O3/c1-16-9(14)5-7(15-16)6-4-8-12(10(13)11(6)17)19-3-2-18-8/h4-5,17H,2-3,14H2,1H3
InChIKeyGTHFPXWHVYGBNV-UHFFFAOYSA-N
XLogP1.29
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
CID 117444365
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160
2-(5-amino-1-methylpyrazol-3-yl)-4-chloro-6-fluorophenol
CID 136952320
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117402139
3-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117473933
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
CID 117412195
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117418476
3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-5-methylphenol
CID 117315527
2-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-4-nitrophenol
CID 136942215

Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol (CID 137004842) is 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol is Cn1nc(-c2cc3c(c(F)c2O)OCCO3)cc1N.
What is the InChIKey of 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is GTHFPXWHVYGBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-16-9(14)5-7(15-16)6-4-8-12(10(13)11(6)17)19-3-2-18-8/h4-5,17H,2-3,14H2,1H3.
What are the key properties of 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 265.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 137004842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).