3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine

C11H12BrN3O3S — CID 104653695

IUPAC3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESNc1cn(C2CCS(=O)(=O)C2)nc1-c1ccc(Br)o1
InChIInChI=1S/C11H12BrN3O3S/c12-10-2-1-9(18-10)11-8(13)5-15(14-11)7-3-4-19(16,17)6-7/h1-2,5,7H,3-4,6,13H2
InChIKeyLOIVHSOOTOQQEQ-UHFFFAOYSA-N
MW346.21 g/mol
LogP1.85
Rot. Bonds2

About 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine

3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine (PubChem CID 104653695) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
PubChem CID104653695
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESNc1cn(C2CCS(=O)(=O)C2)nc1-c1ccc(Br)o1
InChIInChI=1S/C11H12BrN3O3S/c12-10-2-1-9(18-10)11-8(13)5-15(14-11)7-3-4-19(16,17)6-7/h1-2,5,7H,3-4,6,13H2
InChIKeyLOIVHSOOTOQQEQ-UHFFFAOYSA-N
XLogP1.85
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 83204152
3-(5-bromofuran-2-yl)-1-methylpyrazol-4-amine
CID 104653705
3-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 71980978
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
1-cyclohexyl-3-(furan-2-yl)pyrazol-4-amine
CID 83217921
1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
CID 63992034
3-(1-benzofuran-2-yl)-1-cyclohexylpyrazol-4-amine
CID 83208387
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 61333386
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The IUPAC name of 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine (CID 104653695) is 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The canonical SMILES for 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine is Nc1cn(C2CCS(=O)(=O)C2)nc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The InChIKey is LOIVHSOOTOQQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c12-10-2-1-9(18-10)11-8(13)5-15(14-11)7-3-4-19(16,17)6-7/h1-2,5,7H,3-4,6,13H2.
What are the key properties of 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine has a molecular weight of 346.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine is sourced from PubChem (CID 104653695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).