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

C17H14N4O6S — CID 4164187

IUPAC[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1
InChIInChI=1S/C17H14N4O6S/c1-11-2-8-14(9-3-11)28(25,26)20-15(18)10-16(19-20)27-17(22)12-4-6-13(7-5-12)21(23)24/h2-10H,18H2,1H3
InChIKeyAMSCPXQSPZRPAI-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.14
Rot. Bonds5

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

[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate (PubChem CID 4164187) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
PubChem CID4164187
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1
InChIInChI=1S/C17H14N4O6S/c1-11-2-8-14(9-3-11)28(25,26)20-15(18)10-16(19-20)27-17(22)12-4-6-13(7-5-12)21(23)24/h2-10H,18H2,1H3
InChIKeyAMSCPXQSPZRPAI-UHFFFAOYSA-N
XLogP2.14
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4124103
[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
CID 5047498
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
CID 5058936
[5-amino-1-(4-ethoxyphenyl)sulfonylpyrazol-3-yl] 4-methoxybenzoate
CID 166627901
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
CID 4225458
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-nitrobenzoate
CID 45485589
3-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257924
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
CID 3648038
3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257909
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate
CID 4292383

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
The IUPAC name of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate (CID 4164187) is [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
The canonical SMILES for [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate is Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1.
What is the InChIKey of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
The InChIKey is AMSCPXQSPZRPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-11-2-8-14(9-3-11)28(25,26)20-15(18)10-16(19-20)27-17(22)12-4-6-13(7-5-12)21(23)24/h2-10H,18H2,1H3.
What are the key properties of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate?
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate has a molecular weight of 402.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 4164187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).