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

C26H19N5O3 — CID 66733230

IUPAC4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESCC(=O)c1c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H19N5O3/c1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-14H,27H2,1H3,(H,33,34)
InChIKeyWOJGEDMHAUFCQX-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.61
Rot. Bonds5

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

4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (PubChem CID 66733230) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
PubChem CID66733230
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESCC(=O)c1c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H19N5O3/c1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-14H,27H2,1H3,(H,33,34)
InChIKeyWOJGEDMHAUFCQX-UHFFFAOYSA-N
XLogP4.61
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]benzoic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (CID 66733230) is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is CC(=O)c1c(-c2ccc(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]benzoic acid?
The InChIKey is WOJGEDMHAUFCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3/c1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)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]benzoic acid?
4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid has a molecular weight of 449.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzoic acid is sourced from PubChem (CID 66733230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).