(5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate

C15H13N3O4S — CID 127050940

IUPAC(5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(-c3ccccn3)[nH]n2)cc1
InChIInChI=1S/C15H13N3O4S/c1-21-11-5-7-12(8-6-11)23(19,20)22-15-10-14(17-18-15)13-4-2-3-9-16-13/h2-10H,1H3,(H,17,18)
InChIKeyFNQCLOZFUJSOJE-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.25
Rot. Bonds5

About (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate

(5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate (PubChem CID 127050940) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate
PubChem CID127050940
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(-c3ccccn3)[nH]n2)cc1
InChIInChI=1S/C15H13N3O4S/c1-21-11-5-7-12(8-6-11)23(19,20)22-15-10-14(17-18-15)13-4-2-3-9-16-13/h2-10H,1H3,(H,17,18)
InChIKeyFNQCLOZFUJSOJE-UHFFFAOYSA-N
XLogP2.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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) 4-methoxybenzenesulfonate?
The IUPAC name of (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate (CID 127050940) is (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate?
The canonical SMILES for (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cc(-c3ccccn3)[nH]n2)cc1.
What is the InChIKey of (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate?
The InChIKey is FNQCLOZFUJSOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-21-11-5-7-12(8-6-11)23(19,20)22-15-10-14(17-18-15)13-4-2-3-9-16-13/h2-10H,1H3,(H,17,18).
What are the key properties of (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate?
(5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate has a molecular weight of 331.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-2-yl-1H-pyrazol-3-yl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 127050940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).