1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine

C13H15N3O2S — CID 117444365

IUPAC1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
SMILESCSc1c(-c2cc(N)n(C)n2)ccc2c1OCCO2
InChIInChI=1S/C13H15N3O2S/c1-16-11(14)7-9(15-16)8-3-4-10-12(13(8)19-2)18-6-5-17-10/h3-4,7H,5-6,14H2,1-2H3
InChIKeyBEYHFVPZXSJNGA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.16
Rot. Bonds2

About 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine

1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine (PubChem CID 117444365) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
PubChem CID117444365
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
SMILESCSc1c(-c2cc(N)n(C)n2)ccc2c1OCCO2
InChIInChI=1S/C13H15N3O2S/c1-16-11(14)7-9(15-16)8-3-4-10-12(13(8)19-2)18-6-5-17-10/h3-4,7H,5-6,14H2,1-2H3
InChIKeyBEYHFVPZXSJNGA-UHFFFAOYSA-N
XLogP2.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117418476
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 137004842
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
CID 117412195
3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117402139
1-methyl-3-(4-methyl-2-methylsulfanylphenyl)pyrazol-5-amine
CID 117338986
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117476970
3-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117473933

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine?
The IUPAC name of 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine (CID 117444365) is 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine is CSc1c(-c2cc(N)n(C)n2)ccc2c1OCCO2.
What is the InChIKey of 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine?
The InChIKey is BEYHFVPZXSJNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16-11(14)7-9(15-16)8-3-4-10-12(13(8)19-2)18-6-5-17-10/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine?
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine has a molecular weight of 277.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine is sourced from PubChem (CID 117444365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).