6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H12F2N4OS — CID 79273592

IUPAC6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N4OS/c1-7-10-11(18(2)17-7)19(13(21)16-10)8-3-5-9(6-4-8)20-12(14)15/h3-6,12H,1-2H3,(H,16,21)
InChIKeyRQOKMFVPXVJDAG-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.33
Rot. Bonds3

About 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79273592) has the molecular formula C13H12F2N4OS and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79273592
Molecular FormulaC13H12F2N4OS
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N4OS/c1-7-10-11(18(2)17-7)19(13(21)16-10)8-3-5-9(6-4-8)20-12(14)15/h3-6,12H,1-2H3,(H,16,21)
InChIKeyRQOKMFVPXVJDAG-UHFFFAOYSA-N
XLogP3.33
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79273592) is 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1ccc(OC(F)F)cc1.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RQOKMFVPXVJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4OS/c1-7-10-11(18(2)17-7)19(13(21)16-10)8-3-5-9(6-4-8)20-12(14)15/h3-6,12H,1-2H3,(H,16,21).
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 310.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79273592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).