3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine

C8H12FN3O2S — CID 165492644

IUPAC3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine
SMILESCn1nc(C2CCCS2(=O)=O)c(F)c1N
InChIInChI=1S/C8H12FN3O2S/c1-12-8(10)6(9)7(11-12)5-3-2-4-15(5,13)14/h5H,2-4,10H2,1H3
InChIKeyHPODANHLKMRLOL-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.39
Rot. Bonds1

About 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine

3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine (PubChem CID 165492644) has the molecular formula C8H12FN3O2S and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine
PubChem CID165492644
Molecular FormulaC8H12FN3O2S
Molecular Weight233.27 g/mol
Exact Mass233.06
IUPAC Name3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine
SMILESCn1nc(C2CCCS2(=O)=O)c(F)c1N
InChIInChI=1S/C8H12FN3O2S/c1-12-8(10)6(9)7(11-12)5-3-2-4-15(5,13)14/h5H,2-4,10H2,1H3
InChIKeyHPODANHLKMRLOL-UHFFFAOYSA-N
XLogP0.39
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine?
The IUPAC name of 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine (CID 165492644) is 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine is Cn1nc(C2CCCS2(=O)=O)c(F)c1N.
What is the InChIKey of 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine?
The InChIKey is HPODANHLKMRLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2S/c1-12-8(10)6(9)7(11-12)5-3-2-4-15(5,13)14/h5H,2-4,10H2,1H3.
What are the key properties of 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine?
3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine has a molecular weight of 233.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-2-yl)-4-fluoro-1-methylpyrazol-5-amine is sourced from PubChem (CID 165492644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).