5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C23H20ClN5O3 — CID 10478907

IUPAC5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(Nc3ccc(N4CCOCC4)cc3)n2n1
InChIInChI=1S/C23H20ClN5O3/c24-16-3-1-15(2-4-16)19-13-21(29-22(26-19)14-20(27-29)23(30)31)25-17-5-7-18(8-6-17)28-9-11-32-12-10-28/h1-8,13-14,25H,9-12H2,(H,30,31)
InChIKeyFBYWECNLUVZUEJ-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.33
Rot. Bonds5

About 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 10478907) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID10478907
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(Nc3ccc(N4CCOCC4)cc3)n2n1
InChIInChI=1S/C23H20ClN5O3/c24-16-3-1-15(2-4-16)19-13-21(29-22(26-19)14-20(27-29)23(30)31)25-17-5-7-18(8-6-17)28-9-11-32-12-10-28/h1-8,13-14,25H,9-12H2,(H,30,31)
InChIKeyFBYWECNLUVZUEJ-UHFFFAOYSA-N
XLogP4.33
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 10478907) is 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(Nc3ccc(N4CCOCC4)cc3)n2n1.
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is FBYWECNLUVZUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-16-3-1-15(2-4-16)19-13-21(29-22(26-19)14-20(27-29)23(30)31)25-17-5-7-18(8-6-17)28-9-11-32-12-10-28/h1-8,13-14,25H,9-12H2,(H,30,31).
What are the key properties of 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 449.90 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 10478907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).