(5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate

C9H9N3O3S — CID 127050638

IUPAC(5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(-c2ccccn2)[nH]n1
InChIInChI=1S/C9H9N3O3S/c1-16(13,14)15-9-6-8(11-12-9)7-4-2-3-5-10-7/h2-6H,1H3,(H,11,12)
InChIKeyMMLIEJWZXBWIQX-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.81
Rot. Bonds3

About (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate

(5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate (PubChem CID 127050638) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate.

Molecular Properties

Compound Name(5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate
PubChem CID127050638
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name(5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(-c2ccccn2)[nH]n1
InChIInChI=1S/C9H9N3O3S/c1-16(13,14)15-9-6-8(11-12-9)7-4-2-3-5-10-7/h2-6H,1H3,(H,11,12)
InChIKeyMMLIEJWZXBWIQX-UHFFFAOYSA-N
XLogP0.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate?
The IUPAC name of (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate (CID 127050638) is (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate.
What is the SMILES notation for (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate?
The canonical SMILES for (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate is CS(=O)(=O)Oc1cc(-c2ccccn2)[nH]n1.
What is the InChIKey of (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate?
The InChIKey is MMLIEJWZXBWIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-16(13,14)15-9-6-8(11-12-9)7-4-2-3-5-10-7/h2-6H,1H3,(H,11,12).
What are the key properties of (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate?
(5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate has a molecular weight of 239.26 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-2-yl-1H-pyrazol-3-yl) methanesulfonate is sourced from PubChem (CID 127050638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).