7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid

C16H15ClN4O5S — CID 89346586

IUPAC7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
SMILESCCOC(=O)c1cnc2c(S(=O)(=O)O)cnn2c1Nc1ccc(C)cc1Cl
InChIInChI=1S/C16H15ClN4O5S/c1-3-26-16(22)10-7-18-15-13(27(23,24)25)8-19-21(15)14(10)20-12-5-4-9(2)6-11(12)17/h4-8,20H,3H2,1-2H3,(H,23,24,25)
InChIKeyZLTZCUSHVKJDLR-UHFFFAOYSA-N
MW410.84 g/mol
LogP2.86
Rot. Bonds5

About 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid

7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid (PubChem CID 89346586) has the molecular formula C16H15ClN4O5S and a molecular weight of 410.84 g/mol. Its IUPAC name is 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid.

Molecular Properties

Compound Name7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
PubChem CID89346586
Molecular FormulaC16H15ClN4O5S
Molecular Weight410.84 g/mol
Exact Mass410.05
IUPAC Name7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
SMILESCCOC(=O)c1cnc2c(S(=O)(=O)O)cnn2c1Nc1ccc(C)cc1Cl
InChIInChI=1S/C16H15ClN4O5S/c1-3-26-16(22)10-7-18-15-13(27(23,24)25)8-19-21(15)14(10)20-12-5-4-9(2)6-11(12)17/h4-8,20H,3H2,1-2H3,(H,23,24,25)
InChIKeyZLTZCUSHVKJDLR-UHFFFAOYSA-N
XLogP2.86
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-(2-chloro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 71178929
ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 71179019
7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
CID 89346600
3-(tert-butylsulfamoyl)-7-(2-chloro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 122365730
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
ethyl 3,7-dichloropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131526354
ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 27372846
ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541174
ethyl 2-[[2-(2-chloro-4-methylanilino)acetyl]amino]benzoate
CID 9099399
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540360
7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 151921750

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The IUPAC name of 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid (CID 89346586) is 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid.
What is the SMILES notation for 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The canonical SMILES for 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid is CCOC(=O)c1cnc2c(S(=O)(=O)O)cnn2c1Nc1ccc(C)cc1Cl.
What is the InChIKey of 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The InChIKey is ZLTZCUSHVKJDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5S/c1-3-26-16(22)10-7-18-15-13(27(23,24)25)8-19-21(15)14(10)20-12-5-4-9(2)6-11(12)17/h4-8,20H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid has a molecular weight of 410.84 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid is sourced from PubChem (CID 89346586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).