1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole

C14H18N2O4S — CID 39026767

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole
SMILESCCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1OCC
InChIInChI=1S/C14H18N2O4S/c1-4-19-13-7-6-12(10-14(13)20-5-2)21(17,18)16-9-8-11(3)15-16/h6-10H,4-5H2,1-3H3
InChIKeyYALBXSFDTZKHAG-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.23
Rot. Bonds6

About 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole

1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole (PubChem CID 39026767) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole
PubChem CID39026767
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole
SMILESCCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1OCC
InChIInChI=1S/C14H18N2O4S/c1-4-19-13-7-6-12(10-14(13)20-5-2)21(17,18)16-9-8-11(3)15-16/h6-10H,4-5H2,1-3H3
InChIKeyYALBXSFDTZKHAG-UHFFFAOYSA-N
XLogP2.23
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpyrazole
CID 2147482
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole
CID 6464199
1-(3,4-dimethylphenyl)sulfonyl-3-methylpyrazole
CID 25248891
3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole
CID 138046155
1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole
CID 136576345
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
1-(3,4-dipropoxyphenyl)sulfonylimidazole
CID 71671433
3,4-diethoxy-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 9055901
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
3,4-diethoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297941
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 125118085

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole (CID 39026767) is 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole is CCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole?
The InChIKey is YALBXSFDTZKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-19-13-7-6-12(10-14(13)20-5-2)21(17,18)16-9-8-11(3)15-16/h6-10H,4-5H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole?
1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole has a molecular weight of 310.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonyl-3-methylpyrazole is sourced from PubChem (CID 39026767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).