ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate

C24H17Cl2N3O6S — CID 2753876

IUPACethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H17Cl2N3O6S/c1-2-35-24(30)21-23(36(33,34)18-6-4-3-5-7-18)22(15-8-11-17(12-9-15)29(31)32)28(27-21)20-13-10-16(25)14-19(20)26/h3-14H,2H2,1H3
InChIKeyBOPDSOWRVCSFON-UHFFFAOYSA-N
MW546.39 g/mol
LogP5.76
Rot. Bonds7

About ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 2753876) has the molecular formula C24H17Cl2N3O6S and a molecular weight of 546.39 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID2753876
Molecular FormulaC24H17Cl2N3O6S
Molecular Weight546.39 g/mol
Exact Mass545.02
IUPAC Nameethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H17Cl2N3O6S/c1-2-35-24(30)21-23(36(33,34)18-6-4-3-5-7-18)22(15-8-11-17(12-9-15)29(31)32)28(27-21)20-13-10-16(25)14-19(20)26/h3-14H,2H2,1H3
InChIKeyBOPDSOWRVCSFON-UHFFFAOYSA-N
XLogP5.76
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate (CID 2753876) is ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is BOPDSOWRVCSFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O6S/c1-2-35-24(30)21-23(36(33,34)18-6-4-3-5-7-18)22(15-8-11-17(12-9-15)29(31)32)28(27-21)20-13-10-16(25)14-19(20)26/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 546.39 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 2753876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).