2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C12H15N3S — CID 82270169

IUPAC2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1nc2cc(C3CCC3)[nH]n2c(=S)c1C
InChIInChI=1S/C12H15N3S/c1-7-8(2)13-11-6-10(9-4-3-5-9)14-15(11)12(7)16/h6,9,14H,3-5H2,1-2H3
InChIKeyCEZRYQWSAZLENN-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.28
Rot. Bonds1

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

2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270169) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270169
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1nc2cc(C3CCC3)[nH]n2c(=S)c1C
InChIInChI=1S/C12H15N3S/c1-7-8(2)13-11-6-10(9-4-3-5-9)14-15(11)12(7)16/h6,9,14H,3-5H2,1-2H3
InChIKeyCEZRYQWSAZLENN-UHFFFAOYSA-N
XLogP3.28
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270169) is 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1nc2cc(C3CCC3)[nH]n2c(=S)c1C.
What is the InChIKey of 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is CEZRYQWSAZLENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-7-8(2)13-11-6-10(9-4-3-5-9)14-15(11)12(7)16/h6,9,14H,3-5H2,1-2H3.
What are the key properties of 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 233.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).