methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate

C13H14N4O6S — CID 172616311

IUPACmethyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O6S/c1-16-6-5-10(15-16)8-14-24(21,22)12-4-3-9(13(18)23-2)7-11(12)17(19)20/h3-7,14H,8H2,1-2H3
InChIKeyLXIAALDSZXVWRE-UHFFFAOYSA-N
MW354.34 g/mol
LogP0.59
Rot. Bonds6

About methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate

methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate (PubChem CID 172616311) has the molecular formula C13H14N4O6S and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
PubChem CID172616311
Molecular FormulaC13H14N4O6S
Molecular Weight354.34 g/mol
Exact Mass354.06
IUPAC Namemethyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O6S/c1-16-6-5-10(15-16)8-14-24(21,22)12-4-3-9(13(18)23-2)7-11(12)17(19)20/h3-7,14H,8H2,1-2H3
InChIKeyLXIAALDSZXVWRE-UHFFFAOYSA-N
XLogP0.59
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
2,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207740
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
CID 35509256
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668
4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889910
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
2,4,6-trimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207763

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate (CID 172616311) is methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate is COC(=O)c1ccc(S(=O)(=O)NCc2ccn(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate?
The InChIKey is LXIAALDSZXVWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6S/c1-16-6-5-10(15-16)8-14-24(21,22)12-4-3-9(13(18)23-2)7-11(12)17(19)20/h3-7,14H,8H2,1-2H3.
What are the key properties of methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate?
methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate has a molecular weight of 354.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate is sourced from PubChem (CID 172616311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).