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

C12H13N3O3 — CID 117369983

IUPAC5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
SMILESCOc1cc2c(cc1-c1cc(N)n[nH]1)OCCO2
InChIInChI=1S/C12H13N3O3/c1-16-9-6-11-10(17-2-3-18-11)4-7(9)8-5-12(13)15-14-8/h4-6H,2-3H2,1H3,(H3,13,14,15)
InChIKeyYLBOPCKDEAKNOG-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.44
Rot. Bonds2

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

5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine (PubChem CID 117369983) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
PubChem CID117369983
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
SMILESCOc1cc2c(cc1-c1cc(N)n[nH]1)OCCO2
InChIInChI=1S/C12H13N3O3/c1-16-9-6-11-10(17-2-3-18-11)4-7(9)8-5-12(13)15-14-8/h4-6H,2-3H2,1H3,(H3,13,14,15)
InChIKeyYLBOPCKDEAKNOG-UHFFFAOYSA-N
XLogP1.44
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
CID 117373049
4-(3-amino-1H-pyrazol-5-yl)-2,5-dimethoxyphenol
CID 137017080
5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine
CID 117459208
5-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-3-amine
CID 117435984
5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
CID 163306861
5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid
CID 117412042
5-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-3-amine
CID 117416700
6-(3-amino-1H-pyrazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993722
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117427132
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine (CID 117369983) is 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine is COc1cc2c(cc1-c1cc(N)n[nH]1)OCCO2.
What is the InChIKey of 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
The InChIKey is YLBOPCKDEAKNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-16-9-6-11-10(17-2-3-18-11)4-7(9)8-5-12(13)15-14-8/h4-6H,2-3H2,1H3,(H3,13,14,15).
What are the key properties of 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine?
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine has a molecular weight of 247.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117369983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).