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

C12H15F3N4S — CID 106215232

IUPAC1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N4S/c1-3-4-7-8-9(18(2)17-7)19(10(20)16-8)11(5-6-11)12(13,14)15/h3-6H2,1-2H3,(H,16,20)
InChIKeyQNMHXIWTOGLWBP-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.44
Rot. Bonds3

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

1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106215232) has the molecular formula C12H15F3N4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106215232
Molecular FormulaC12H15F3N4S
Molecular Weight304.34 g/mol
Exact Mass304.10
IUPAC Name1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N4S/c1-3-4-7-8-9(18(2)17-7)19(10(20)16-8)11(5-6-11)12(13,14)15/h3-6H2,1-2H3,(H,16,20)
InChIKeyQNMHXIWTOGLWBP-UHFFFAOYSA-N
XLogP3.44
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.44
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 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106215232) is 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2C1(C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is QNMHXIWTOGLWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4S/c1-3-4-7-8-9(18(2)17-7)19(10(20)16-8)11(5-6-11)12(13,14)15/h3-6H2,1-2H3,(H,16,20).
What are the key properties of 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 304.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-[1-(trifluoromethyl)cyclopropyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106215232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).