(2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol

C11H13N3S — CID 82272076

IUPAC(2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol
SMILESSCc1c(C2CCC2)nn2cccnc12
InChIInChI=1S/C11H13N3S/c15-7-9-10(8-3-1-4-8)13-14-6-2-5-12-11(9)14/h2,5-6,8,15H,1,3-4,7H2
InChIKeyFROWOFXPKPMHAC-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.43
Rot. Bonds2

About (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol

(2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol (PubChem CID 82272076) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol.

Molecular Properties

Compound Name(2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol
PubChem CID82272076
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name(2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol
SMILESSCc1c(C2CCC2)nn2cccnc12
InChIInChI=1S/C11H13N3S/c15-7-9-10(8-3-1-4-8)13-14-6-2-5-12-11(9)14/h2,5-6,8,15H,1,3-4,7H2
InChIKeyFROWOFXPKPMHAC-UHFFFAOYSA-N
XLogP2.43
TPSA30.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol?
The IUPAC name of (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol (CID 82272076) is (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol.
What is the SMILES notation for (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol?
The canonical SMILES for (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol is SCc1c(C2CCC2)nn2cccnc12.
What is the InChIKey of (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol?
The InChIKey is FROWOFXPKPMHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c15-7-9-10(8-3-1-4-8)13-14-6-2-5-12-11(9)14/h2,5-6,8,15H,1,3-4,7H2.
What are the key properties of (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol?
(2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol has a molecular weight of 219.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclobutylpyrazolo[1,5-a]pyrimidin-3-yl)methanethiol is sourced from PubChem (CID 82272076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).