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

C11H9ClFN3O2 — CID 117427132

IUPAC5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
SMILESNc1cc(-c2cc3c(c(Cl)c2F)OCCO3)[nH]n1
InChIInChI=1S/C11H9ClFN3O2/c12-9-10(13)5(6-4-8(14)16-15-6)3-7-11(9)18-2-1-17-7/h3-4H,1-2H2,(H3,14,15,16)
InChIKeyGCERIIXZEFBONG-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.22
Rot. Bonds1

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

5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine (PubChem CID 117427132) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
PubChem CID117427132
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
SMILESNc1cc(-c2cc3c(c(Cl)c2F)OCCO3)[nH]n1
InChIInChI=1S/C11H9ClFN3O2/c12-9-10(13)5(6-4-8(14)16-15-6)3-7-11(9)18-2-1-17-7/h3-4H,1-2H2,(H3,14,15,16)
InChIKeyGCERIIXZEFBONG-UHFFFAOYSA-N
XLogP2.22
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
5-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117482875
4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
CID 117455930
5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine
CID 117459208
8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117448616
6-(3-amino-1H-pyrazol-5-yl)-4-fluoro-1,3-benzodioxol-5-ol
CID 137017136
5-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-3-amine
CID 117416700
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(6,7-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117334141
3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 117498874
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126
5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazol-3-amine
CID 115111633

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine (CID 117427132) is 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine is Nc1cc(-c2cc3c(c(Cl)c2F)OCCO3)[nH]n1.
What is the InChIKey of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
The InChIKey is GCERIIXZEFBONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c12-9-10(13)5(6-4-8(14)16-15-6)3-7-11(9)18-2-1-17-7/h3-4H,1-2H2,(H3,14,15,16).
What are the key properties of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine has a molecular weight of 269.66 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117427132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).