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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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).