ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate

C25H21N5O7S — CID 71508409

IUPACethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1
InChIInChI=1S/C25H21N5O7S/c1-2-37-25(32)21-22(24(31)27-17-11-13-20(14-12-17)38(26,35)36)28-29(23(21)16-7-4-3-5-8-16)18-9-6-10-19(15-18)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H2,26,35,36)
InChIKeyLDQWXAQCCSMWHN-UHFFFAOYSA-N
MW535.54 g/mol
LogP3.52
Rot. Bonds8

About ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate

ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 71508409) has the molecular formula C25H21N5O7S and a molecular weight of 535.54 g/mol. Its IUPAC name is ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate
PubChem CID71508409
Molecular FormulaC25H21N5O7S
Molecular Weight535.54 g/mol
Exact Mass535.12
IUPAC Nameethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1
InChIInChI=1S/C25H21N5O7S/c1-2-37-25(32)21-22(24(31)27-17-11-13-20(14-12-17)38(26,35)36)28-29(23(21)16-7-4-3-5-8-16)18-9-6-10-19(15-18)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H2,26,35,36)
InChIKeyLDQWXAQCCSMWHN-UHFFFAOYSA-N
XLogP3.52
TPSA176.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
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-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3541838
3-(2-chlorophenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3977043
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
N-(4-acetylphenyl)-4-benzoyl-1,5-diphenylpyrazole-3-carboxamide
CID 45268760
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N,3-bis(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4264270
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate (CID 71508409) is ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is LDQWXAQCCSMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O7S/c1-2-37-25(32)21-22(24(31)27-17-11-13-20(14-12-17)38(26,35)36)28-29(23(21)16-7-4-3-5-8-16)18-9-6-10-19(15-18)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H2,26,35,36).
What are the key properties of ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate?
ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 535.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 71508409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).