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

C13H13ClFN3O2S — CID 81264787

IUPAC3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESNc1cc(-c2cccc(Cl)c2F)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClFN3O2S/c14-10-3-1-2-9(13(10)15)11-6-12(16)18(17-11)8-4-5-21(19,20)7-8/h1-3,6,8H,4-5,7,16H2
InChIKeyOWTCSTKYKBRBHV-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.28
Rot. Bonds2

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

3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (PubChem CID 81264787) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
PubChem CID81264787
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESNc1cc(-c2cccc(Cl)c2F)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClFN3O2S/c14-10-3-1-2-9(13(10)15)11-6-12(16)18(17-11)8-4-5-21(19,20)7-8/h1-3,6,8H,4-5,7,16H2
InChIKeyOWTCSTKYKBRBHV-UHFFFAOYSA-N
XLogP2.28
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Chlorophenyl)-2-(1,1-dioxothiolan-3-yl)pyrazol-3-amine
CID 3822883
2-(3-chloro-4-fluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 168277073
1-(1,1-dioxidotetrahydro-3-thienyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 43336853
3-[5-Amino-3-(4-chlorophenyl)pyrazolyl]thiolane-1,1-dione
CID 43336877
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
CID 44059111
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenyl-1H-pyrazol-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 44059131
6-Benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90921664
7-(4-Chlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90927213
6-(Benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91111217
6-(Benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91115044
6-Cyclohexylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91122556
7-(3,4-Dichlorophenyl)-6-(4-fluorophenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91140720

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (CID 81264787) is 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is Nc1cc(-c2cccc(Cl)c2F)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The InChIKey is OWTCSTKYKBRBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c14-10-3-1-2-9(13(10)15)11-6-12(16)18(17-11)8-4-5-21(19,20)7-8/h1-3,6,8H,4-5,7,16H2.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine has a molecular weight of 329.78 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 81264787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).