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

C11H13F3N4S — CID 106215204

IUPAC3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4S/c1-3-6-7-8(17(2)16-6)18(9(19)15-7)10(4-5-10)11(12,13)14/h3-5H2,1-2H3,(H,15,19)
InChIKeyXFEVBULAUXWBTA-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.05
Rot. Bonds2

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

3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106215204) has the molecular formula C11H13F3N4S and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106215204
Molecular FormulaC11H13F3N4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4S/c1-3-6-7-8(17(2)16-6)18(9(19)15-7)10(4-5-10)11(12,13)14/h3-5H2,1-2H3,(H,15,19)
InChIKeyXFEVBULAUXWBTA-UHFFFAOYSA-N
XLogP3.05
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106215204) is 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C1(C(F)(F)F)CC1.
What is the InChIKey of 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is XFEVBULAUXWBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4S/c1-3-6-7-8(17(2)16-6)18(9(19)15-7)10(4-5-10)11(12,13)14/h3-5H2,1-2H3,(H,15,19).
What are the key properties of 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 290.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106215204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).