4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid

C26H19N5O4 — CID 46946749

IUPAC4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
SMILESCC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H19N5O4/c1-15(32)22-23(27)31-24(30-25(22)35-19-10-7-17(8-11-19)26(33)34)20(14-29-31)18-9-12-21(28-13-18)16-5-3-2-4-6-16/h2-14H,27H2,1H3,(H,33,34)
InChIKeyPSFROXLLVBOLJE-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.73
Rot. Bonds6

About 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid

4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid (PubChem CID 46946749) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
PubChem CID46946749
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
SMILESCC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H19N5O4/c1-15(32)22-23(27)31-24(30-25(22)35-19-10-7-17(8-11-19)26(33)34)20(14-29-31)18-9-12-21(28-13-18)16-5-3-2-4-6-16/h2-14H,27H2,1H3,(H,33,34)
InChIKeyPSFROXLLVBOLJE-UHFFFAOYSA-N
XLogP4.73
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid (CID 46946749) is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid is CC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The InChIKey is PSFROXLLVBOLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4/c1-15(32)22-23(27)31-24(30-25(22)35-19-10-7-17(8-11-19)26(33)34)20(14-29-31)18-9-12-21(28-13-18)16-5-3-2-4-6-16/h2-14H,27H2,1H3,(H,33,34).
What are the key properties of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid has a molecular weight of 465.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid is sourced from PubChem (CID 46946749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).