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

C24H16BrN5O2 — CID 46946746

IUPAC4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H16BrN5O2/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h1-13H,26H2,(H,31,32)
InChIKeyPNNOOCGSPQNFJL-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.17
Rot. Bonds4

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

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (PubChem CID 46946746) has the molecular formula C24H16BrN5O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
PubChem CID46946746
Molecular FormulaC24H16BrN5O2
Molecular Weight486.33 g/mol
Exact Mass485.05
IUPAC Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H16BrN5O2/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h1-13H,26H2,(H,31,32)
InChIKeyPNNOOCGSPQNFJL-UHFFFAOYSA-N
XLogP5.17
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]benzoic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (CID 46946746) is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is Nc1c(Br)c(-c2ccc(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]benzoic acid?
The InChIKey is PNNOOCGSPQNFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O2/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)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]benzoic acid?
4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid has a molecular weight of 486.33 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzoic acid is sourced from PubChem (CID 46946746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).