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

C13H17N3OS — CID 82270083

IUPAC5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C13H17N3OS/c1-2-10-7-13(18)16-12(14-10)8-11(15-16)9-3-5-17-6-4-9/h7-9,15H,2-6H2,1H3
InChIKeyOGBFHTAPMBHNOO-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.85
Rot. Bonds2

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

5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270083) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270083
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C13H17N3OS/c1-2-10-7-13(18)16-12(14-10)8-11(15-16)9-3-5-17-6-4-9/h7-9,15H,2-6H2,1H3
InChIKeyOGBFHTAPMBHNOO-UHFFFAOYSA-N
XLogP2.85
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.85
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-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270044
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
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-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270083) is 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCc1cc(=S)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is OGBFHTAPMBHNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-10-7-13(18)16-12(14-10)8-11(15-16)9-3-5-17-6-4-9/h7-9,15H,2-6H2,1H3.
What are the key properties of 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 263.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).