1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C10H12F4N4S — CID 106290400

IUPAC1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC(F)(F)C(F)F)c21
InChIInChI=1S/C10H12F4N4S/c1-3-18-7-6(5(2)16-18)15-9(19)17(7)4-10(13,14)8(11)12/h8H,3-4H2,1-2H3,(H,15,19)
InChIKeyPFQVZISTOZAUSA-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.12
Rot. Bonds4

About 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106290400) has the molecular formula C10H12F4N4S and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106290400
Molecular FormulaC10H12F4N4S
Molecular Weight296.29 g/mol
Exact Mass296.07
IUPAC Name1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC(F)(F)C(F)F)c21
InChIInChI=1S/C10H12F4N4S/c1-3-18-7-6(5(2)16-18)15-9(19)17(7)4-10(13,14)8(11)12/h8H,3-4H2,1-2H3,(H,15,19)
InChIKeyPFQVZISTOZAUSA-UHFFFAOYSA-N
XLogP3.12
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114169156
6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
1-ethyl-6-[2-[ethyl(methyl)amino]ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305395
ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate
CID 79305735
1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305449
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284514
7-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106290389
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385
1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 113472882
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106290400) is 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CC(F)(F)C(F)F)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is PFQVZISTOZAUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N4S/c1-3-18-7-6(5(2)16-18)15-9(19)17(7)4-10(13,14)8(11)12/h8H,3-4H2,1-2H3,(H,15,19).
What are the key properties of 1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 296.29 g/mol, XLogP of 3.12, 4 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-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106290400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).