1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine

C7H11N3O2S — CID 84670121

IUPAC1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine
SMILESNc1cnn(CC2CS(=O)(=O)C2)c1
InChIInChI=1S/C7H11N3O2S/c8-7-1-9-10(3-7)2-6-4-13(11,12)5-6/h1,3,6H,2,4-5,8H2
InChIKeyIWFWIJVJHLAKHS-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.49
Rot. Bonds2

About 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine

1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine (PubChem CID 84670121) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine
PubChem CID84670121
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine
SMILESNc1cnn(CC2CS(=O)(=O)C2)c1
InChIInChI=1S/C7H11N3O2S/c8-7-1-9-10(3-7)2-6-4-13(11,12)5-6/h1,3,6H,2,4-5,8H2
InChIKeyIWFWIJVJHLAKHS-UHFFFAOYSA-N
XLogP-0.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine (CID 84670121) is 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine is Nc1cnn(CC2CS(=O)(=O)C2)c1.
What is the InChIKey of 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine?
The InChIKey is IWFWIJVJHLAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c8-7-1-9-10(3-7)2-6-4-13(11,12)5-6/h1,3,6H,2,4-5,8H2.
What are the key properties of 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine?
1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine has a molecular weight of 201.25 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 84670121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).