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

C24H16BrN5O3 — CID 70215354

IUPAC4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
SMILESNc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H16BrN5O3/c25-20-21(26)30-22(29-23(20)33-17-9-6-15(7-10-17)24(31)32)18(13-28-30)16-8-11-19(27-12-16)14-4-2-1-3-5-14/h1-13H,26H2,(H,31,32)
InChIKeyNZHLOFAUGXCUCG-UHFFFAOYSA-N
MW502.33 g/mol
LogP5.29
Rot. Bonds5

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

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid (PubChem CID 70215354) has the molecular formula C24H16BrN5O3 and a molecular weight of 502.33 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
PubChem CID70215354
Molecular FormulaC24H16BrN5O3
Molecular Weight502.33 g/mol
Exact Mass501.04
IUPAC Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
SMILESNc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H16BrN5O3/c25-20-21(26)30-22(29-23(20)33-17-9-6-15(7-10-17)24(31)32)18(13-28-30)16-8-11-19(27-12-16)14-4-2-1-3-5-14/h1-13H,26H2,(H,31,32)
InChIKeyNZHLOFAUGXCUCG-UHFFFAOYSA-N
XLogP5.29
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid (CID 70215354) is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid is Nc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The InChIKey is NZHLOFAUGXCUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O3/c25-20-21(26)30-22(29-23(20)33-17-9-6-15(7-10-17)24(31)32)18(13-28-30)16-8-11-19(27-12-16)14-4-2-1-3-5-14/h1-13H,26H2,(H,31,32).
What are the key properties of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid has a molecular weight of 502.33 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid is sourced from PubChem (CID 70215354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).