5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C13H19N3S — CID 82270168

IUPAC5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCC(CC)c1cc2nc(C)c(C)c(=S)n2[nH]1
InChIInChI=1S/C13H19N3S/c1-5-10(6-2)11-7-12-14-9(4)8(3)13(17)16(12)15-11/h7,10,15H,5-6H2,1-4H3
InChIKeyLJIXBIRJCPOWJJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.91
Rot. Bonds3

About 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270168) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270168
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCC(CC)c1cc2nc(C)c(C)c(=S)n2[nH]1
InChIInChI=1S/C13H19N3S/c1-5-10(6-2)11-7-12-14-9(4)8(3)13(17)16(12)15-11/h7,10,15H,5-6H2,1-4H3
InChIKeyLJIXBIRJCPOWJJ-UHFFFAOYSA-N
XLogP3.91
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270145
2-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 70405325
3,5-di(propan-2-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 172092042
5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270035
2-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037
2-cyclohexyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270039
5-methyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270041
2-cyclobutyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270042
2-cyclopentyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270043
5-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270073
5-ethyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270074
2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270075

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270168) is 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCC(CC)c1cc2nc(C)c(C)c(=S)n2[nH]1.
What is the InChIKey of 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is LJIXBIRJCPOWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-5-10(6-2)11-7-12-14-9(4)8(3)13(17)16(12)15-11/h7,10,15H,5-6H2,1-4H3.
What are the key properties of 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 249.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).