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

C12H13FN4O2S — CID 104638663

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
SMILESNc1cc(-c2ccc(F)cn2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN4O2S/c13-8-1-2-10(15-6-8)11-5-12(14)17(16-11)9-3-4-20(18,19)7-9/h1-2,5-6,9H,3-4,7,14H2
InChIKeyINIMCGRVHYTXEN-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.03
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine (PubChem CID 104638663) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
PubChem CID104638663
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
SMILESNc1cc(-c2ccc(F)cn2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN4O2S/c13-8-1-2-10(15-6-8)11-5-12(14)17(16-11)9-3-4-20(18,19)7-9/h1-2,5-6,9H,3-4,7,14H2
InChIKeyINIMCGRVHYTXEN-UHFFFAOYSA-N
XLogP1.03
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-3-yl)pyrazol-5-amine
CID 103118750
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243
5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
CID 136710584
3-cyclobutyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43159055
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 107962643
1-(1,1-dioxothiolan-3-yl)-3-thieno[3,2-b]thiophen-5-ylpyrazol-5-amine
CID 80733483
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde
CID 83110901
1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine
CID 40518552
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-1-methylpyrazol-4-yl)pyrazol-5-amine
CID 102810616
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine (CID 104638663) is 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine is Nc1cc(-c2ccc(F)cn2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine?
The InChIKey is INIMCGRVHYTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-8-1-2-10(15-6-8)11-5-12(14)17(16-11)9-3-4-20(18,19)7-9/h1-2,5-6,9H,3-4,7,14H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine has a molecular weight of 296.33 g/mol, XLogP of 1.03, 2 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-(5-fluoro-2-pyridinyl)pyrazol-5-amine is sourced from PubChem (CID 104638663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).