[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate

C21H25N5O5S — CID 55481487

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)n(C)n1
InChIInChI=1S/C21H25N5O5S/c1-13-9-19(25(4)24-13)23-20(27)12-31-21(28)18-10-14(2)26(15(18)3)11-16-5-7-17(8-6-16)32(22,29)30/h5-10H,11-12H2,1-4H3,(H,23,27)(H2,22,29,30)
InChIKeyBEUNZIDLILWOCR-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.64
Rot. Bonds7

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 55481487) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate
PubChem CID55481487
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)n(C)n1
InChIInChI=1S/C21H25N5O5S/c1-13-9-19(25(4)24-13)23-20(27)12-31-21(28)18-10-14(2)26(15(18)3)11-16-5-7-17(8-6-16)32(22,29)30/h5-10H,11-12H2,1-4H3,(H,23,27)(H2,22,29,30)
InChIKeyBEUNZIDLILWOCR-UHFFFAOYSA-N
XLogP1.64
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-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 [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate (CID 55481487) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate is Cc1cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is BEUNZIDLILWOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-13-9-19(25(4)24-13)23-20(27)12-31-21(28)18-10-14(2)26(15(18)3)11-16-5-7-17(8-6-16)32(22,29)30/h5-10H,11-12H2,1-4H3,(H,23,27)(H2,22,29,30).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 55481487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).