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

C12H10F2N4S — CID 79294199

IUPAC6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cc(F)cc(F)c1
InChIInChI=1S/C12H10F2N4S/c1-6-10-11(17(2)16-6)18(12(19)15-10)9-4-7(13)3-8(14)5-9/h3-5H,1-2H3,(H,15,19)
InChIKeySLECVZJIIYLBKP-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.01
Rot. Bonds1

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

6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294199) has the molecular formula C12H10F2N4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294199
Molecular FormulaC12H10F2N4S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cc(F)cc(F)c1
InChIInChI=1S/C12H10F2N4S/c1-6-10-11(17(2)16-6)18(12(19)15-10)9-4-7(13)3-8(14)5-9/h3-5H,1-2H3,(H,15,19)
InChIKeySLECVZJIIYLBKP-UHFFFAOYSA-N
XLogP3.01
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.01
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 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294199) is 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1cc(F)cc(F)c1.
What is the InChIKey of 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is SLECVZJIIYLBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4S/c1-6-10-11(17(2)16-6)18(12(19)15-10)9-4-7(13)3-8(14)5-9/h3-5H,1-2H3,(H,15,19).
What are the key properties of 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 280.30 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).