pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate

C8H9N3O3S — CID 119084938

IUPACpyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn2nccc2n1
InChIInChI=1S/C8H9N3O3S/c1-15(12,13)14-6-7-3-5-11-8(10-7)2-4-9-11/h2-5H,6H2,1H3
InChIKeyAVTFDXMSSYAYDY-UHFFFAOYSA-N
MW227.25 g/mol
LogP0.21
Rot. Bonds3

About pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate

pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate (PubChem CID 119084938) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate.

Molecular Properties

Compound Namepyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate
PubChem CID119084938
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Namepyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn2nccc2n1
InChIInChI=1S/C8H9N3O3S/c1-15(12,13)14-6-7-3-5-11-8(10-7)2-4-9-11/h2-5H,6H2,1H3
InChIKeyAVTFDXMSSYAYDY-UHFFFAOYSA-N
XLogP0.21
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 72207333
CID 72207333
CID 56887877
CID 56887877
CID 87514079
CID 87514079
CID 14050097
CID 14050097
CID 17844247
CID 17844247
CID 19709724
CID 19709724
CID 20635695
CID 20635695
CID 23091971
CID 23091971
CID 67360674
CID 67360674
CID 67363569
CID 67363569
CID 70105421
CID 70105421
CID 89103011
CID 89103011

Frequently Asked Questions

What is the IUPAC name of pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate?
The IUPAC name of pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate (CID 119084938) is pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate.
What is the SMILES notation for pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate?
The canonical SMILES for pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate is CS(=O)(=O)OCc1ccn2nccc2n1.
What is the InChIKey of pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate?
The InChIKey is AVTFDXMSSYAYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-15(12,13)14-6-7-3-5-11-8(10-7)2-4-9-11/h2-5H,6H2,1H3.
What are the key properties of pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate?
pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate has a molecular weight of 227.25 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazolo[1,5-a]pyrimidin-5-ylmethyl methanesulfonate is sourced from PubChem (CID 119084938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).