3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol

C16H14ClN3O4S — CID 142527050

IUPAC3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol
SMILESCS(=O)(=O)c1cc(O)cc(COc2ccc(-c3[nH]ncc3Cl)nc2)c1
InChIInChI=1S/C16H14ClN3O4S/c1-25(22,23)13-5-10(4-11(21)6-13)9-24-12-2-3-15(18-7-12)16-14(17)8-19-20-16/h2-8,21H,9H2,1H3,(H,19,20)
InChIKeyCYJCMKSVIZOTHB-UHFFFAOYSA-N
MW379.83 g/mol
LogP2.81
Rot. Bonds5

About 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol

3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol (PubChem CID 142527050) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol.

Molecular Properties

Compound Name3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol
PubChem CID142527050
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol
SMILESCS(=O)(=O)c1cc(O)cc(COc2ccc(-c3[nH]ncc3Cl)nc2)c1
InChIInChI=1S/C16H14ClN3O4S/c1-25(22,23)13-5-10(4-11(21)6-13)9-24-12-2-3-15(18-7-12)16-14(17)8-19-20-16/h2-8,21H,9H2,1H3,(H,19,20)
InChIKeyCYJCMKSVIZOTHB-UHFFFAOYSA-N
XLogP2.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol?
The IUPAC name of 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol (CID 142527050) is 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol.
What is the SMILES notation for 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol?
The canonical SMILES for 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol is CS(=O)(=O)c1cc(O)cc(COc2ccc(-c3[nH]ncc3Cl)nc2)c1.
What is the InChIKey of 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol?
The InChIKey is CYJCMKSVIZOTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-25(22,23)13-5-10(4-11(21)6-13)9-24-12-2-3-15(18-7-12)16-14(17)8-19-20-16/h2-8,21H,9H2,1H3,(H,19,20).
What are the key properties of 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol?
3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol has a molecular weight of 379.83 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloro-1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-5-methylsulfonylphenol is sourced from PubChem (CID 142527050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).