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

C20H14Cl2N4O2 — CID 10047342

IUPAC5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(NCc3ccccc3Cl)n2n1
InChIInChI=1S/C20H14Cl2N4O2/c21-14-7-5-12(6-8-14)16-9-18(23-11-13-3-1-2-4-15(13)22)26-19(24-16)10-17(25-26)20(27)28/h1-10,23H,11H2,(H,27,28)
InChIKeyVNWLKNDZHWTKOP-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.01
Rot. Bonds5

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

5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 10047342) has the molecular formula C20H14Cl2N4O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID10047342
Molecular FormulaC20H14Cl2N4O2
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Name5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(NCc3ccccc3Cl)n2n1
InChIInChI=1S/C20H14Cl2N4O2/c21-14-7-5-12(6-8-14)16-9-18(23-11-13-3-1-2-4-15(13)22)26-19(24-16)10-17(25-26)20(27)28/h1-10,23H,11H2,(H,27,28)
InChIKeyVNWLKNDZHWTKOP-UHFFFAOYSA-N
XLogP5.01
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 10047342) is 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(NCc3ccccc3Cl)n2n1.
What is the InChIKey of 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is VNWLKNDZHWTKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2/c21-14-7-5-12(6-8-14)16-9-18(23-11-13-3-1-2-4-15(13)22)26-19(24-16)10-17(25-26)20(27)28/h1-10,23H,11H2,(H,27,28).
What are the key properties of 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 413.26 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-[(2-chlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 10047342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).