1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine

C13H17N3O3S — CID 43159059

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine
SMILESNc1cc(CCc2ccco2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O3S/c14-13-8-10(3-4-12-2-1-6-19-12)15-16(13)11-5-7-20(17,18)9-11/h1-2,6,8,11H,3-5,7,9,14H2
InChIKeyACMUOVZLPHEQRI-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.20
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine (PubChem CID 43159059) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine
PubChem CID43159059
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine
SMILESNc1cc(CCc2ccco2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O3S/c14-13-8-10(3-4-12-2-1-6-19-12)15-16(13)11-5-7-20(17,18)9-11/h1-2,6,8,11H,3-5,7,9,14H2
InChIKeyACMUOVZLPHEQRI-UHFFFAOYSA-N
XLogP1.20
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-5-[2-(furan-2-yl)ethyl]-4-methylpyrazol-3-amine
CID 43336832
3-(2-cyclopentylethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43336856
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-cyclobutyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43159055
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 71953367
1-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-3-yl)pyrazol-5-amine
CID 103118750
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662403
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
CID 104638663
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662222

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine (CID 43159059) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine is Nc1cc(CCc2ccco2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine?
The InChIKey is ACMUOVZLPHEQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-13-8-10(3-4-12-2-1-6-19-12)15-16(13)11-5-7-20(17,18)9-11/h1-2,6,8,11H,3-5,7,9,14H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine has a molecular weight of 295.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 43159059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).