3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

C21H17N5O3 — CID 24866548

IUPAC3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESCC(=O)Nc1ccc(Nc2ccn3ncc(-c4cccc(C(=O)O)c4)c3n2)cc1
InChIInChI=1S/C21H17N5O3/c1-13(27)23-16-5-7-17(8-6-16)24-19-9-10-26-20(25-19)18(12-22-26)14-3-2-4-15(11-14)21(28)29/h2-12H,1H3,(H,23,27)(H,24,25)(H,28,29)
InChIKeyNEUHHCBYQNPEEC-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.80
Rot. Bonds5

About 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (PubChem CID 24866548) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
PubChem CID24866548
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESCC(=O)Nc1ccc(Nc2ccn3ncc(-c4cccc(C(=O)O)c4)c3n2)cc1
InChIInChI=1S/C21H17N5O3/c1-13(27)23-16-5-7-17(8-6-16)24-19-9-10-26-20(25-19)18(12-22-26)14-3-2-4-15(11-14)21(28)29/h2-12H,1H3,(H,23,27)(H,24,25)(H,28,29)
InChIKeyNEUHHCBYQNPEEC-UHFFFAOYSA-N
XLogP3.80
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (CID 24866548) is 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is CC(=O)Nc1ccc(Nc2ccn3ncc(-c4cccc(C(=O)O)c4)c3n2)cc1.
What is the InChIKey of 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The InChIKey is NEUHHCBYQNPEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13(27)23-16-5-7-17(8-6-16)24-19-9-10-26-20(25-19)18(12-22-26)14-3-2-4-15(11-14)21(28)29/h2-12H,1H3,(H,23,27)(H,24,25)(H,28,29).
What are the key properties of 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid has a molecular weight of 387.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-acetamidoanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 24866548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).