3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide

C9H11F2N5S — CID 162252532

IUPAC3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide
SMILESNC=S.[2H]C([2H])([2H])n1nc(C(F)F)cc1-n1ccnc1
InChIInChI=1S/C8H8F2N4.CH3NS/c1-13-7(14-3-2-11-5-14)4-6(12-13)8(9)10;2-1-3/h2-5,8H,1H3;1H,(H2,2,3)/i1D3;
InChIKeyZYECWMOMINRVEK-NIIDSAIPSA-N
MW262.30 g/mol
LogP1.45
Rot. Bonds3

About 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide

3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide (PubChem CID 162252532) has the molecular formula C9H11F2N5S and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide.

Molecular Properties

Compound Name3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide
PubChem CID162252532
Molecular FormulaC9H11F2N5S
Molecular Weight262.30 g/mol
Exact Mass262.09
IUPAC Name3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide
SMILESNC=S.[2H]C([2H])([2H])n1nc(C(F)F)cc1-n1ccnc1
InChIInChI=1S/C8H8F2N4.CH3NS/c1-13-7(14-3-2-11-5-14)4-6(12-13)8(9)10;2-1-3/h2-5,8H,1H3;1H,(H2,2,3)/i1D3;
InChIKeyZYECWMOMINRVEK-NIIDSAIPSA-N
XLogP1.45
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Imidazol-1-yl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 35417569
1-methyl-3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine
CID 13861132
1-[2-(Dimethylsulfamoylamino)ethyl]-6-methylimidazo[1,2-b]pyrazole
CID 91629249
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 138018656
1-ethyl-6-(trifluoromethyl)-1H-imidazo[1,2-b]pyrazole
CID 121214989
2-Pyrrolidin-1-yl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazine
CID 121282240
5-Methyl-1-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazole
CID 122633587
[5-[3-(Difluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methanamine
CID 134192940
5-Methyl-1-(3-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654907
5-Methyl-1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654988
Ethane;5-methyl-1-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazole
CID 144862615
N-[5-(difluoromethyl)-2-methylpyrazol-3-yl]imidazole-1-carbothioamide
CID 146278903

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide?
The IUPAC name of 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide (CID 162252532) is 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide.
What is the SMILES notation for 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide?
The canonical SMILES for 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide is NC=S.[2H]C([2H])([2H])n1nc(C(F)F)cc1-n1ccnc1.
What is the InChIKey of 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide?
The InChIKey is ZYECWMOMINRVEK-NIIDSAIPSA-N. The full InChI is InChI=1S/C8H8F2N4.CH3NS/c1-13-7(14-3-2-11-5-14)4-6(12-13)8(9)10;2-1-3/h2-5,8H,1H3;1H,(H2,2,3)/i1D3;.
What are the key properties of 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide?
3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide has a molecular weight of 262.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide is sourced from PubChem (CID 162252532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).