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

C12H15N3OS — CID 82270044

IUPAC5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C12H15N3OS/c1-8-6-12(17)15-11(13-8)7-10(14-15)9-2-4-16-5-3-9/h6-7,9,14H,2-5H2,1H3
InChIKeyLBSWCUNSTDJNAD-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.59
Rot. Bonds1

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

5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270044) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270044
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C12H15N3OS/c1-8-6-12(17)15-11(13-8)7-10(14-15)9-2-4-16-5-3-9/h6-7,9,14H,2-5H2,1H3
InChIKeyLBSWCUNSTDJNAD-UHFFFAOYSA-N
XLogP2.59
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.59
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

2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270148
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-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270171
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270044) is 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1cc(=S)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is LBSWCUNSTDJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-6-12(17)15-11(13-8)7-10(14-15)9-2-4-16-5-3-9/h6-7,9,14H,2-5H2,1H3.
What are the key properties of 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 249.34 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).