[2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate

C17H17N3O4S — CID 142526520

IUPAC[2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate
SMILESCc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1OS(C)(=O)=O
InChIInChI=1S/C17H17N3O4S/c1-12-3-4-13(9-17(12)24-25(2,21)22)11-23-14-5-6-15(18-10-14)16-7-8-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyPSEARXPODZQMKT-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.70
Rot. Bonds6

About [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate

[2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate (PubChem CID 142526520) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate
PubChem CID142526520
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate
SMILESCc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1OS(C)(=O)=O
InChIInChI=1S/C17H17N3O4S/c1-12-3-4-13(9-17(12)24-25(2,21)22)11-23-14-5-6-15(18-10-14)16-7-8-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyPSEARXPODZQMKT-UHFFFAOYSA-N
XLogP2.70
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.70
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 [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate?
The IUPAC name of [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate (CID 142526520) is [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate is Cc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1OS(C)(=O)=O.
What is the InChIKey of [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate?
The InChIKey is PSEARXPODZQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12-3-4-13(9-17(12)24-25(2,21)22)11-23-14-5-6-15(18-10-14)16-7-8-19-20-16/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate?
[2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate has a molecular weight of 359.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl] methanesulfonate is sourced from PubChem (CID 142526520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).