1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide

C11H17F3N4S — CID 63757572

IUPAC1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C(N)=S
InChIInChI=1S/C11H17F3N4S/c1-6(2)18(5-11(12,13)14)10-8(9(15)19)7(3)16-17(10)4/h6H,5H2,1-4H3,(H2,15,19)
InChIKeyPKPOXXPNGBAUOX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.14
Rot. Bonds4

About 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide (PubChem CID 63757572) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide
PubChem CID63757572
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C(N)=S
InChIInChI=1S/C11H17F3N4S/c1-6(2)18(5-11(12,13)14)10-8(9(15)19)7(3)16-17(10)4/h6H,5H2,1-4H3,(H2,15,19)
InChIKeyPKPOXXPNGBAUOX-UHFFFAOYSA-N
XLogP2.14
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 136264372
N,N-diethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 12479247
2-Ethyl-4-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 118153032
2-cyclopentyl-N,4-dimethyl-5-(trifluoromethyl)pyrazol-3-amine
CID 139354629
5-Amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
CID 13496611
5-Amino-1-ethyl-3-methylpyrazole-4-carbothioamide
CID 13496612
5-Amino-1,3-dimethylpyrazole-4-carbothioamide
CID 13496613
1,3-dimethyl-4-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008674
1,3-dimethyl-4-(methylaminomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008876
4-(aminomethyl)-1,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008928
N-ethyl-1,3-dimethyl-4-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55009217
N-ethyl-4-(ethylaminomethyl)-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55009264

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide (CID 63757572) is 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide is Cc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide?
The InChIKey is PKPOXXPNGBAUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-6(2)18(5-11(12,13)14)10-8(9(15)19)7(3)16-17(10)4/h6H,5H2,1-4H3,(H2,15,19).
What are the key properties of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide has a molecular weight of 294.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 63757572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).