3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine

C9H13F2N3O2S — CID 114249499

IUPAC3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESCC(F)(F)c1cc(N)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H13F2N3O2S/c1-9(10,11)7-4-8(12)14(13-7)6-2-3-17(15,16)5-6/h4,6H,2-3,5,12H2,1H3
InChIKeyBQVJFVXMSNSXLP-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.94
Rot. Bonds2

About 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine

3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (PubChem CID 114249499) has the molecular formula C9H13F2N3O2S and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
PubChem CID114249499
Molecular FormulaC9H13F2N3O2S
Molecular Weight265.28 g/mol
Exact Mass265.07
IUPAC Name3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESCC(F)(F)c1cc(N)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H13F2N3O2S/c1-9(10,11)7-4-8(12)14(13-7)6-2-3-17(15,16)5-6/h4,6H,2-3,5,12H2,1H3
InChIKeyBQVJFVXMSNSXLP-UHFFFAOYSA-N
XLogP0.94
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-amino-3-methyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide
CID 2772275
5-Tert-butyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-amine
CID 16227839
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 43159045
1-(1,1-Dioxothiolan-3-yl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 43670928
1-(1,1-Dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine
CID 79405702
1-(1,1-Dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
CID 79872618
1-(2-Methylsulfonylethyl)-5-(trifluoromethyl)pyrazol-3-amine
CID 79872803
1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)pyrazol-3-amine
CID 79872900
3-(4,4-Difluorocyclohexyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 81931954
1-(1-Methyl-3-propylpyrazol-5-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
CID 126820705
2-(5-amino-4-fluoro-1-methyl-1H-pyrazol-3-yl)-1lambda6-thiolane-1,1-dione
CID 165492644
4-fluoro-3-(1-methanesulfonylethyl)-1-methyl-1H-pyrazol-5-amine
CID 165498971

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (CID 114249499) is 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is CC(F)(F)c1cc(N)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The InChIKey is BQVJFVXMSNSXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2S/c1-9(10,11)7-4-8(12)14(13-7)6-2-3-17(15,16)5-6/h4,6H,2-3,5,12H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine has a molecular weight of 265.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 114249499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).