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

C13H12Cl2N4S — CID 79302142

IUPAC6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N4S/c1-3-10-11-12(18(2)17-10)19(13(20)16-11)7-4-5-8(14)9(15)6-7/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyUXRBFFBSCSOEBS-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.29
Rot. Bonds2

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

6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302142) has the molecular formula C13H12Cl2N4S and a molecular weight of 327.24 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302142
Molecular FormulaC13H12Cl2N4S
Molecular Weight327.24 g/mol
Exact Mass326.02
IUPAC Name6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N4S/c1-3-10-11-12(18(2)17-10)19(13(20)16-11)7-4-5-8(14)9(15)6-7/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyUXRBFFBSCSOEBS-UHFFFAOYSA-N
XLogP4.29
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282679
6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299973
3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
CID 79302926
6-(1,3-benzothiazol-6-yl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107805943
1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300165
6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79278109
6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282109
6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107636874
2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
CID 107799546
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280296

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302142) is 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is UXRBFFBSCSOEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4S/c1-3-10-11-12(18(2)17-10)19(13(20)16-11)7-4-5-8(14)9(15)6-7/h4-6H,3H2,1-2H3,(H,16,20).
What are the key properties of 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 327.24 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).