6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H20N4S — CID 79294708

IUPAC6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCC1CCCC1
InChIInChI=1S/C13H20N4S/c1-9-11-12(16(2)15-9)17(13(18)14-11)8-7-10-5-3-4-6-10/h10H,3-8H2,1-2H3,(H,14,18)
InChIKeyFNRMNVTYHOLFBW-UHFFFAOYSA-N
MW264.40 g/mol
LogP3.32
Rot. Bonds3

About 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294708) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294708
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCC1CCCC1
InChIInChI=1S/C13H20N4S/c1-9-11-12(16(2)15-9)17(13(18)14-11)8-7-10-5-3-4-6-10/h10H,3-8H2,1-2H3,(H,14,18)
InChIKeyFNRMNVTYHOLFBW-UHFFFAOYSA-N
XLogP3.32
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.32
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-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294708) is 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CCC1CCCC1.
What is the InChIKey of 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is FNRMNVTYHOLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-9-11-12(16(2)15-9)17(13(18)14-11)8-7-10-5-3-4-6-10/h10H,3-8H2,1-2H3,(H,14,18).
What are the key properties of 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 264.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).