6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C12H13N3O3 — CID 137011612

IUPAC6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNc1cc(-c2c(O)ccc3c2OCCCO3)[nH]n1
InChIInChI=1S/C12H13N3O3/c13-10-6-7(14-15-10)11-8(16)2-3-9-12(11)18-5-1-4-17-9/h2-3,6,16H,1,4-5H2,(H3,13,14,15)
InChIKeyNBRNHJPZOASRJT-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.53
Rot. Bonds1

About 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 137011612) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID137011612
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNc1cc(-c2c(O)ccc3c2OCCCO3)[nH]n1
InChIInChI=1S/C12H13N3O3/c13-10-6-7(14-15-10)11-8(16)2-3-9-12(11)18-5-1-4-17-9/h2-3,6,16H,1,4-5H2,(H3,13,14,15)
InChIKeyNBRNHJPZOASRJT-UHFFFAOYSA-N
XLogP1.53
TPSA93.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol with MolForge

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Related Compounds

5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine
CID 117447594
5-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-3-amine
CID 117416700
4-(3-amino-1H-pyrazol-5-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 137017138
6-(3-amino-1H-pyrazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993722
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126
3-(3-amino-1H-pyrazol-5-yl)-4-fluorobenzene-1,2-diol
CID 136998730
5-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-3-amine
CID 117435984
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84666714
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
CID 117375445
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376057
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
CID 117412195
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 137011612) is 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is Nc1cc(-c2c(O)ccc3c2OCCCO3)[nH]n1.
What is the InChIKey of 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is NBRNHJPZOASRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-10-6-7(14-15-10)11-8(16)2-3-9-12(11)18-5-1-4-17-9/h2-3,6,16H,1,4-5H2,(H3,13,14,15).
What are the key properties of 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 247.25 g/mol, XLogP of 1.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 137011612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).