ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate

C22H24ClN3O4S — CID 25134745

IUPACethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-5-30-21(27)15-13-24-26(14-15)20-12-17(23)8-11-19(20)25-31(28,29)18-9-6-16(7-10-18)22(2,3)4/h6-14,25H,5H2,1-4H3
InChIKeyAYQOZFWSCAVAEJ-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.80
Rot. Bonds6

About ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate

ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate (PubChem CID 25134745) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate
PubChem CID25134745
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Nameethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-5-30-21(27)15-13-24-26(14-15)20-12-17(23)8-11-19(20)25-31(28,29)18-9-6-16(7-10-18)22(2,3)4/h6-14,25H,5H2,1-4H3
InChIKeyAYQOZFWSCAVAEJ-UHFFFAOYSA-N
XLogP4.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate 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 ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate (CID 25134745) is ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate?
The InChIKey is AYQOZFWSCAVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-5-30-21(27)15-13-24-26(14-15)20-12-17(23)8-11-19(20)25-31(28,29)18-9-6-16(7-10-18)22(2,3)4/h6-14,25H,5H2,1-4H3.
What are the key properties of ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate?
ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 25134745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).