1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine

C11H16F3N3O2S — CID 79405702

IUPAC1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCCCc1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H16F3N3O2S/c1-2-3-8-9(11(12,13)14)16-17(10(8)15)7-4-5-20(18,19)6-7/h7H,2-6,15H2,1H3
InChIKeyKXRWMCNOXSUDCD-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.80
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine

1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 79405702) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID79405702
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCCCc1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H16F3N3O2S/c1-2-3-8-9(11(12,13)14)16-17(10(8)15)7-4-5-20(18,19)6-7/h7H,2-6,15H2,1H3
InChIKeyKXRWMCNOXSUDCD-UHFFFAOYSA-N
XLogP1.80
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Tert-butyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-amine
CID 16227839
3-(3-Amino-4,5,6,7-tetrahydro-2H-indazol-2-yl)tetrahydrothiophene 1,1-dioxide
CID 52992038
2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine
CID 94908903
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
CID 90162089
1-(1,1-Dioxothiolan-3-yl)-4-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 43159021
1-(1,1-Dioxothiolan-3-yl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 43670928
3-(4,4-Difluorocyclohexyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 81931954
3-(1,1-Difluoroethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 114249499
1-(1,1-Dioxothiolan-3-yl)-4-propan-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 116228741
2-(5-amino-4-fluoro-1-methyl-1H-pyrazol-3-yl)-1lambda6-thiolane-1,1-dione
CID 165492644
4-fluoro-3-(2-methanesulfonylpropan-2-yl)-1-methyl-1H-pyrazol-5-amine
CID 165746134
2-(1,1-dioxidotetrahydro-3-thienyl)-4,5,6,7-tetrahydro-2H-indazol-3-amine hydrochloride
CID 71778839

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine (CID 79405702) is 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine is CCCc1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is KXRWMCNOXSUDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-2-3-8-9(11(12,13)14)16-17(10(8)15)7-4-5-20(18,19)6-7/h7H,2-6,15H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 311.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-propyl-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 79405702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).