5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C13H17N3OS — CID 82270171

IUPAC5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1nc2cc(C3CCOCC3)[nH]n2c(=S)c1C
InChIInChI=1S/C13H17N3OS/c1-8-9(2)14-12-7-11(15-16(12)13(8)18)10-3-5-17-6-4-10/h7,10,15H,3-6H2,1-2H3
InChIKeyKJVWMPAGTTUOEO-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.90
Rot. Bonds1

About 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270171) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270171
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1nc2cc(C3CCOCC3)[nH]n2c(=S)c1C
InChIInChI=1S/C13H17N3OS/c1-8-9(2)14-12-7-11(15-16(12)13(8)18)10-3-5-17-6-4-10/h7,10,15H,3-6H2,1-2H3
InChIKeyKJVWMPAGTTUOEO-UHFFFAOYSA-N
XLogP2.90
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270148
5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270044
5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270083
2-(oxan-4-yl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270117
5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270168
11-(Oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270205
2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270236
2-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
6-(2-methylpropyl)-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 113839788

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270171) is 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1nc2cc(C3CCOCC3)[nH]n2c(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is KJVWMPAGTTUOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8-9(2)14-12-7-11(15-16(12)13(8)18)10-3-5-17-6-4-10/h7,10,15H,3-6H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 263.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).