1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine

C14H17N3O2S — CID 115478402

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H17N3O2S/c15-14-4-6-17(16-14)5-1-9-20-11-2-3-12-13(10-11)19-8-7-18-12/h2-4,6,10H,1,5,7-9H2,(H2,15,16)
InChIKeyKSFNWGHTZFMXMT-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine

1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine (PubChem CID 115478402) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
PubChem CID115478402
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H17N3O2S/c15-14-4-6-17(16-14)5-1-9-20-11-2-3-12-13(10-11)19-8-7-18-12/h2-4,6,10H,1,5,7-9H2,(H2,15,16)
InChIKeyKSFNWGHTZFMXMT-UHFFFAOYSA-N
XLogP2.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine
CID 63311076
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline
CID 115479007
1-[2-(4-fluorophenyl)sulfanylethyl]pyrazol-3-amine
CID 63315951
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713347
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione
CID 51087705
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
1-(3-morpholin-4-ylpropyl)pyrazol-3-amine
CID 63310505
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine (CID 115478402) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine is Nc1ccn(CCCSc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine?
The InChIKey is KSFNWGHTZFMXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-14-4-6-17(16-14)5-1-9-20-11-2-3-12-13(10-11)19-8-7-18-12/h2-4,6,10H,1,5,7-9H2,(H2,15,16).
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine?
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine has a molecular weight of 291.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine is sourced from PubChem (CID 115478402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).