3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid

C18H17N3O5S — CID 142526889

IUPAC3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C18H17N3O5S/c22-18(23)7-9-27(24,25)15-3-1-2-13(10-15)12-26-14-4-5-16(19-11-14)17-6-8-20-21-17/h1-6,8,10-11H,7,9,12H2,(H,20,21)(H,22,23)
InChIKeyNLZULJDFLOMQST-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.30
Rot. Bonds8

About 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid

3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid (PubChem CID 142526889) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid
PubChem CID142526889
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C18H17N3O5S/c22-18(23)7-9-27(24,25)15-3-1-2-13(10-15)12-26-14-4-5-16(19-11-14)17-6-8-20-21-17/h1-6,8,10-11H,7,9,12H2,(H,20,21)(H,22,23)
InChIKeyNLZULJDFLOMQST-UHFFFAOYSA-N
XLogP2.30
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid (CID 142526889) is 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1.
What is the InChIKey of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid?
The InChIKey is NLZULJDFLOMQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c22-18(23)7-9-27(24,25)15-3-1-2-13(10-15)12-26-14-4-5-16(19-11-14)17-6-8-20-21-17/h1-6,8,10-11H,7,9,12H2,(H,20,21)(H,22,23).
What are the key properties of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid?
3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid has a molecular weight of 387.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 142526889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).