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

C11H11Br2N3O2S2 — CID 107962643

IUPAC3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESNc1cc(-c2cc(Br)sc2Br)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11Br2N3O2S2/c12-9-3-7(11(13)19-9)8-4-10(14)16(15-8)6-1-2-20(17,18)5-6/h3-4,6H,1-2,5,14H2
InChIKeyQIIQLCNYIDOUEO-UHFFFAOYSA-N
MW441.17 g/mol
LogP3.08
Rot. Bonds2

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

3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (PubChem CID 107962643) has the molecular formula C11H11Br2N3O2S2 and a molecular weight of 441.17 g/mol. Its IUPAC name is 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
PubChem CID107962643
Molecular FormulaC11H11Br2N3O2S2
Molecular Weight441.17 g/mol
Exact Mass438.87
IUPAC Name3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESNc1cc(-c2cc(Br)sc2Br)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11Br2N3O2S2/c12-9-3-7(11(13)19-9)8-4-10(14)16(15-8)6-1-2-20(17,18)5-6/h3-4,6H,1-2,5,14H2
InChIKeyQIIQLCNYIDOUEO-UHFFFAOYSA-N
XLogP3.08
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
1-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-3-yl)pyrazol-5-amine
CID 103118750
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-1-methylpyrazol-4-yl)pyrazol-5-amine
CID 102810616
1-(1,1-dioxothiolan-3-yl)-3-thieno[3,2-b]thiophen-5-ylpyrazol-5-amine
CID 80733483
3-cyclobutyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43159055
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
CID 104638663
5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
CID 136710584
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041
1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
CID 43159048
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)pyrazol-5-amine
CID 43159044
3-(2-cyclopentylethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43336856

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (CID 107962643) is 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is Nc1cc(-c2cc(Br)sc2Br)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The InChIKey is QIIQLCNYIDOUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O2S2/c12-9-3-7(11(13)19-9)8-4-10(14)16(15-8)6-1-2-20(17,18)5-6/h3-4,6H,1-2,5,14H2.
What are the key properties of 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine has a molecular weight of 441.17 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 107962643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).