1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C10H13F3N4S — CID 79305259

IUPAC1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCC(F)(F)F)c21
InChIInChI=1S/C10H13F3N4S/c1-3-17-8-7(6(2)15-17)14-9(18)16(8)5-4-10(11,12)13/h3-5H2,1-2H3,(H,14,18)
InChIKeyALUSNVVGDUFTDR-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.18
Rot. Bonds3

About 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305259) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305259
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCC(F)(F)F)c21
InChIInChI=1S/C10H13F3N4S/c1-3-17-8-7(6(2)15-17)14-9(18)16(8)5-4-10(11,12)13/h3-5H2,1-2H3,(H,14,18)
InChIKeyALUSNVVGDUFTDR-UHFFFAOYSA-N
XLogP3.18
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.18
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

1,3-dimethyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 43554056
1,3-dimethyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 55011252
5-N-cyclopropyl-1,3-dimethyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 55011492
1,3-dimethyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 55011693
5-N,1,3-trimethyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 60892121
5-N-ethyl-1,3-dimethyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 61602950
1,3-Dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazol-4-amine
CID 62967525
1,3-dimethyl-5-N-(3,3,3-trifluoropropyl)pyrazole-4,5-diamine
CID 63226212
5-N,1,3-trimethyl-5-N-(3,3,3-trifluoropropyl)pyrazole-4,5-diamine
CID 65535561
1-ethyl-3-methyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 66010891
1-ethyl-3-methyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 66010893
1-ethyl-3-methyl-5-N-(3,3,3-trifluoropropyl)pyrazole-4,5-diamine
CID 66011692

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305259) is 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CCC(F)(F)F)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ALUSNVVGDUFTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c1-3-17-8-7(6(2)15-17)14-9(18)16(8)5-4-10(11,12)13/h3-5H2,1-2H3,(H,14,18).
What are the key properties of 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).