[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H19N5O5S — CID 166205481

IUPAC[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnn3cccnc23)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19N5O5S/c1-13-10-17(14(2)26(13)15-4-6-16(7-5-15)32(22,29)30)19(27)12-31-21(28)18-11-24-25-9-3-8-23-20(18)25/h3-11H,12H2,1-2H3,(H2,22,29,30)
InChIKeyCCYALZXIAJTQBM-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.82
Rot. Bonds6

About [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate

[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 166205481) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID166205481
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnn3cccnc23)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19N5O5S/c1-13-10-17(14(2)26(13)15-4-6-16(7-5-15)32(22,29)30)19(27)12-31-21(28)18-11-24-25-9-3-8-23-20(18)25/h3-11H,12H2,1-2H3,(H2,22,29,30)
InChIKeyCCYALZXIAJTQBM-UHFFFAOYSA-N
XLogP1.82
TPSA138.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350880
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
cis-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 40607792
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55376237
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42985097
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 166205481) is [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cnn3cccnc23)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CCYALZXIAJTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-13-10-17(14(2)26(13)15-4-6-16(7-5-15)32(22,29)30)19(27)12-31-21(28)18-11-24-25-9-3-8-23-20(18)25/h3-11H,12H2,1-2H3,(H2,22,29,30).
What are the key properties of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate?
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 166205481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).