4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine

C14H17N3O2 — CID 117401942

IUPAC4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
SMILESCCc1cc2c(cc1-c1cn[nH]c1N)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-2-9-6-12-13(19-5-3-4-18-12)7-10(9)11-8-16-17-14(11)15/h6-8H,2-5H2,1H3,(H3,15,16,17)
InChIKeyUBHZJVJFTQUQBZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.38
Rot. Bonds2

About 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine

4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine (PubChem CID 117401942) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
PubChem CID117401942
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
SMILESCCc1cc2c(cc1-c1cn[nH]c1N)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-2-9-6-12-13(19-5-3-4-18-12)7-10(9)11-8-16-17-14(11)15/h6-8H,2-5H2,1H3,(H3,15,16,17)
InChIKeyUBHZJVJFTQUQBZ-UHFFFAOYSA-N
XLogP2.38
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117341693
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117382466
4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
CID 117455930
4-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117418417
4-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117473927
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117319909
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
CID 117375445
1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-5-amine
CID 117311888
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
4-(4-methylsulfonyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117451305
4-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)-1H-pyrazol-5-amine
CID 117452228

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine (CID 117401942) is 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine is CCc1cc2c(cc1-c1cn[nH]c1N)OCCCO2.
What is the InChIKey of 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine?
The InChIKey is UBHZJVJFTQUQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-9-6-12-13(19-5-3-4-18-12)7-10(9)11-8-16-17-14(11)15/h6-8H,2-5H2,1H3,(H3,15,16,17).
What are the key properties of 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine?
4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine has a molecular weight of 259.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117401942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).