ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate

C20H21N3O4S — CID 171777324

IUPACethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)18-13-21-23(16-9-5-14(2)6-10-16)19(18)22-28(25,26)17-11-7-15(3)8-12-17/h5-13,22H,4H2,1-3H3
InChIKeyATYZEPZMVAKVLY-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.47
Rot. Bonds6

About ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate

ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate (PubChem CID 171777324) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
PubChem CID171777324
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)18-13-21-23(16-9-5-14(2)6-10-16)19(18)22-28(25,26)17-11-7-15(3)8-12-17/h5-13,22H,4H2,1-3H3
InChIKeyATYZEPZMVAKVLY-UHFFFAOYSA-N
XLogP3.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate (CID 171777324) is ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The InChIKey is ATYZEPZMVAKVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-20(24)18-13-21-23(16-9-5-14(2)6-10-16)19(18)22-28(25,26)17-11-7-15(3)8-12-17/h5-13,22H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 171777324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).