2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide

C12H14N4O5S — CID 138559435

IUPAC2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide
SMILESCOCCn1cc(-c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cn1
InChIInChI=1S/C12H14N4O5S/c1-21-5-4-15-8-9(7-14-15)11-3-2-10(16(17)18)6-12(11)22(13,19)20/h2-3,6-8H,4-5H2,1H3,(H2,13,19,20)
InChIKeyKDVQMZXFMISBIR-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.75
Rot. Bonds6

About 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide

2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide (PubChem CID 138559435) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide
PubChem CID138559435
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Name2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide
SMILESCOCCn1cc(-c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cn1
InChIInChI=1S/C12H14N4O5S/c1-21-5-4-15-8-9(7-14-15)11-3-2-10(16(17)18)6-12(11)22(13,19)20/h2-3,6-8H,4-5H2,1H3,(H2,13,19,20)
InChIKeyKDVQMZXFMISBIR-UHFFFAOYSA-N
XLogP0.75
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
CID 86799222
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 171116020
[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 58515578
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750
5-nitro-2-(1H-pyrazol-5-yl)benzenesulfonamide
CID 175751809
2-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 154684688
1-(2-methoxyethyl)-4-[4-(4-methoxyphenoxy)phenyl]pyrazole
CID 166333732
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115
2-(2-chloro-6-fluorophenyl)-N-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-3-sulfamoylphenyl]acetamide;2-(2-chlorophenyl)-N-[4-(2,5-dimethylpyrazol-3-yl)-3-sulfamoylphenyl]acetamide
CID 159624062
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea
CID 47050574
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide (CID 138559435) is 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide is COCCn1cc(-c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cn1.
What is the InChIKey of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide?
The InChIKey is KDVQMZXFMISBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S/c1-21-5-4-15-8-9(7-14-15)11-3-2-10(16(17)18)6-12(11)22(13,19)20/h2-3,6-8H,4-5H2,1H3,(H2,13,19,20).
What are the key properties of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide?
2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide has a molecular weight of 326.33 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 138559435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).