2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C12H17N3S — CID 82270075

IUPAC2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C12H17N3S/c1-5-8-6-11(16)15-10(13-8)7-9(14-15)12(2,3)4/h6-7,14H,5H2,1-4H3
InChIKeyVFBHSYJDIPQEBX-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.25
Rot. Bonds1

About 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270075) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270075
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C12H17N3S/c1-5-8-6-11(16)15-10(13-8)7-9(14-15)12(2,3)4/h6-7,14H,5H2,1-4H3
InChIKeyVFBHSYJDIPQEBX-UHFFFAOYSA-N
XLogP3.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.25
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

5,7-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyridine-2-thione
CID 20699443
5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270077
5-propyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270111
2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270139
2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270140
2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270149
2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 14852631
5-Ethylpyrazolo[1,5-a]pyrimidine-7-thiol
CID 19975807
2-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 70405325
5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270035
2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270036
2-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270075) is 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is VFBHSYJDIPQEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-5-8-6-11(16)15-10(13-8)7-9(14-15)12(2,3)4/h6-7,14H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 235.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).