4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride

C13H15ClN2O3S — CID 62126152

IUPAC4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
SMILESCCn1cc(COc2ccc(S(=O)(=O)Cl)cc2C)cn1
InChIInChI=1S/C13H15ClN2O3S/c1-3-16-8-11(7-15-16)9-19-13-5-4-12(6-10(13)2)20(14,17)18/h4-8H,3,9H2,1-2H3
InChIKeyMYTWWWGZXWHDIP-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.72
Rot. Bonds5

About 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride

4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride (PubChem CID 62126152) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
PubChem CID62126152
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
SMILESCCn1cc(COc2ccc(S(=O)(=O)Cl)cc2C)cn1
InChIInChI=1S/C13H15ClN2O3S/c1-3-16-8-11(7-15-16)9-19-13-5-4-12(6-10(13)2)20(14,17)18/h4-8H,3,9H2,1-2H3
InChIKeyMYTWWWGZXWHDIP-UHFFFAOYSA-N
XLogP2.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
CID 62126886
3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
CID 62127238
4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
CID 63214890
3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride
CID 82917401
3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214836
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]-5-methylphenyl]ethanol
CID 63366486
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]-5-methylphenyl]ethanamine
CID 78936430

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride (CID 62126152) is 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride is CCn1cc(COc2ccc(S(=O)(=O)Cl)cc2C)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride?
The InChIKey is MYTWWWGZXWHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-3-16-8-11(7-15-16)9-19-13-5-4-12(6-10(13)2)20(14,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride?
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride has a molecular weight of 314.79 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 62126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).