[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate

C27H26N4O6S2 — CID 4188596

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O6S2/c1-4-29(5-2)39(35,36)22-17-15-20(16-18-22)27(32)37-26-25(38-24-14-10-9-13-23(24)31(33)34)19(3)28-30(26)21-11-7-6-8-12-21/h6-18H,4-5H2,1-3H3
InChIKeyRQTXRYHETLBUHB-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.49
Rot. Bonds10

About [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 4188596) has the molecular formula C27H26N4O6S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID4188596
Molecular FormulaC27H26N4O6S2
Molecular Weight566.66 g/mol
Exact Mass566.13
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O6S2/c1-4-29(5-2)39(35,36)22-17-15-20(16-18-22)27(32)37-26-25(38-24-14-10-9-13-23(24)31(33)34)19(3)28-30(26)21-11-7-6-8-12-21/h6-18H,4-5H2,1-3H3
InChIKeyRQTXRYHETLBUHB-UHFFFAOYSA-N
XLogP5.49
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.49
H-Bond Donors ≤ 50
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'}

Analyze [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate (CID 4188596) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is RQTXRYHETLBUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S2/c1-4-29(5-2)39(35,36)22-17-15-20(16-18-22)27(32)37-26-25(38-24-14-10-9-13-23(24)31(33)34)19(3)28-30(26)21-11-7-6-8-12-21/h6-18H,4-5H2,1-3H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 566.66 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 4188596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).