4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol

C13H16N2O3S — CID 14771501

IUPAC4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol
SMILESCC(C)c1c(S(=O)(=O)c2ccc(O)cc2)cnn1C
InChIInChI=1S/C13H16N2O3S/c1-9(2)13-12(8-14-15(13)3)19(17,18)11-6-4-10(16)5-7-11/h4-9,16H,1-3H3
InChIKeyQSGSNVKUBMMCMY-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.08
Rot. Bonds3

About 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol

4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol (PubChem CID 14771501) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol.

Molecular Properties

Compound Name4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol
PubChem CID14771501
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol
SMILESCC(C)c1c(S(=O)(=O)c2ccc(O)cc2)cnn1C
InChIInChI=1S/C13H16N2O3S/c1-9(2)13-12(8-14-15(13)3)19(17,18)11-6-4-10(16)5-7-11/h4-9,16H,1-3H3
InChIKeyQSGSNVKUBMMCMY-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol?
The IUPAC name of 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol (CID 14771501) is 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol.
What is the SMILES notation for 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol?
The canonical SMILES for 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol is CC(C)c1c(S(=O)(=O)c2ccc(O)cc2)cnn1C.
What is the InChIKey of 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol?
The InChIKey is QSGSNVKUBMMCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9(2)13-12(8-14-15(13)3)19(17,18)11-6-4-10(16)5-7-11/h4-9,16H,1-3H3.
What are the key properties of 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol?
4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol has a molecular weight of 280.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-5-propan-2-ylpyrazol-4-yl)sulfonylphenol is sourced from PubChem (CID 14771501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).