3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride

C13H15ClN2O3S — CID 116793890

IUPAC3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride
SMILESCn1cc(OCC(CS(=O)(=O)Cl)c2ccccc2)cn1
InChIInChI=1S/C13H15ClN2O3S/c1-16-8-13(7-15-16)19-9-12(10-20(14,17)18)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3
InChIKeyMNTMLEVRJVQQBD-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.15
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride

3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride (PubChem CID 116793890) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride
PubChem CID116793890
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride
SMILESCn1cc(OCC(CS(=O)(=O)Cl)c2ccccc2)cn1
InChIInChI=1S/C13H15ClN2O3S/c1-16-8-13(7-15-16)19-9-12(10-20(14,17)18)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3
InChIKeyMNTMLEVRJVQQBD-UHFFFAOYSA-N
XLogP2.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)oxy-1-phenylethanol
CID 116793212
3-methyl-2-[(1-methylpyrazol-4-yl)oxymethyl]butane-1-sulfonamide
CID 116793914
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]butane-1-sulfonamide
CID 116793917
1-methyl-4-(2-phenoxyethoxy)pyrazole
CID 115753034
1-methyl-4-phenylmethoxypyrazole
CID 84661432
1-methyl-4-(1-phenylethoxy)pyrazole
CID 116794115
3-hexoxy-2-phenylpropane-1-sulfonyl chloride
CID 65015462
1-methyl-4-(methylsulfonylmethoxy)pyrazole
CID 21465519
3-(1-methylpyrazol-4-yl)-2-phenylpropan-1-ol
CID 66057746
2-[(1-methylpyrazol-4-yl)oxymethyl]pyridine
CID 116794145
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride (CID 116793890) is 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride is Cn1cc(OCC(CS(=O)(=O)Cl)c2ccccc2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride?
The InChIKey is MNTMLEVRJVQQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-16-8-13(7-15-16)19-9-12(10-20(14,17)18)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride?
3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride has a molecular weight of 314.79 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)oxy-2-phenylpropane-1-sulfonyl chloride is sourced from PubChem (CID 116793890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).