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

C11H15N3S — CID 82270036

IUPAC2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C11H15N3S/c1-7-5-10(15)14-9(12-7)6-8(13-14)11(2,3)4/h5-6,13H,1-4H3
InChIKeyFEMNTIZSSOTIAB-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.00
Rot. Bonds

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

2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270036) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270036
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C11H15N3S/c1-7-5-10(15)14-9(12-7)6-8(13-14)11(2,3)4/h5-6,13H,1-4H3
InChIKeyFEMNTIZSSOTIAB-UHFFFAOYSA-N
XLogP3.00
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.00
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-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037
5-methyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270041

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270036) is 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is FEMNTIZSSOTIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-7-5-10(15)14-9(12-7)6-8(13-14)11(2,3)4/h5-6,13H,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 221.33 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).