[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate

C17H14N4O7S — CID 4124103

IUPAC[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
SMILESCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1
InChIInChI=1S/C17H14N4O7S/c1-27-13-6-8-14(9-7-13)29(25,26)20-15(18)10-16(19-20)28-17(22)11-2-4-12(5-3-11)21(23)24/h2-10H,18H2,1H3
InChIKeyRIEZQJWJACOJAE-UHFFFAOYSA-N
MW418.39 g/mol
LogP1.84
Rot. Bonds6

About [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate

[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate (PubChem CID 4124103) has the molecular formula C17H14N4O7S and a molecular weight of 418.39 g/mol. Its IUPAC name is [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
PubChem CID4124103
Molecular FormulaC17H14N4O7S
Molecular Weight418.39 g/mol
Exact Mass418.06
IUPAC Name[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
SMILESCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1
InChIInChI=1S/C17H14N4O7S/c1-27-13-6-8-14(9-7-13)29(25,26)20-15(18)10-16(19-20)28-17(22)11-2-4-12(5-3-11)21(23)24/h2-10H,18H2,1H3
InChIKeyRIEZQJWJACOJAE-UHFFFAOYSA-N
XLogP1.84
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-nitrobenzoate
CID 45485589
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
CID 4225458
3-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257924
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
CID 5058936
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
CID 45485634
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
CID 4225666
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257909
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
CID 3648038
1-(4-methoxyphenyl)sulfonyl-3-phenylpyrazol-5-amine
CID 20873558
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
The IUPAC name of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate (CID 4124103) is [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
The canonical SMILES for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate is COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1.
What is the InChIKey of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
The InChIKey is RIEZQJWJACOJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O7S/c1-27-13-6-8-14(9-7-13)29(25,26)20-15(18)10-16(19-20)28-17(22)11-2-4-12(5-3-11)21(23)24/h2-10H,18H2,1H3.
What are the key properties of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate has a molecular weight of 418.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 4124103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).