ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

C19H17N3O6S — CID 13451845

IUPACethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H17N3O6S/c1-3-28-19(23)17-13(2)21(14-9-11-15(12-10-14)22(24)25)20-18(17)29(26,27)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3
InChIKeyCUIVKJRHOUHCQE-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.10
Rot. Bonds6

About ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 13451845) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID13451845
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Nameethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H17N3O6S/c1-3-28-19(23)17-13(2)21(14-9-11-15(12-10-14)22(24)25)20-18(17)29(26,27)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3
InChIKeyCUIVKJRHOUHCQE-UHFFFAOYSA-N
XLogP3.10
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
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

[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone
CID 13451840
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 50907965
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
CID 27620654
ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 2753876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 13451845) is ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(S(=O)(=O)c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is CUIVKJRHOUHCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-3-28-19(23)17-13(2)21(14-9-11-15(12-10-14)22(24)25)20-18(17)29(26,27)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 13451845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).