3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid

C24H24N4O2 — CID 19975850

IUPAC3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid
SMILESCCc1cc(CNc2ccc(CC(C(=O)O)c3ccccc3)cc2)n2nccc2n1
InChIInChI=1S/C24H24N4O2/c1-2-19-15-21(28-23(27-19)12-13-26-28)16-25-20-10-8-17(9-11-20)14-22(24(29)30)18-6-4-3-5-7-18/h3-13,15,22,25H,2,14,16H2,1H3,(H,29,30)
InChIKeyXPGCBECRWUJIOR-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.31
Rot. Bonds8

About 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid

3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid (PubChem CID 19975850) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid
PubChem CID19975850
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid
SMILESCCc1cc(CNc2ccc(CC(C(=O)O)c3ccccc3)cc2)n2nccc2n1
InChIInChI=1S/C24H24N4O2/c1-2-19-15-21(28-23(27-19)12-13-26-28)16-25-20-10-8-17(9-11-20)14-22(24(29)30)18-6-4-3-5-7-18/h3-13,15,22,25H,2,14,16H2,1H3,(H,29,30)
InChIKeyXPGCBECRWUJIOR-UHFFFAOYSA-N
XLogP4.31
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid (CID 19975850) is 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid is CCc1cc(CNc2ccc(CC(C(=O)O)c3ccccc3)cc2)n2nccc2n1.
What is the InChIKey of 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid?
The InChIKey is XPGCBECRWUJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-19-15-21(28-23(27-19)12-13-26-28)16-25-20-10-8-17(9-11-20)14-22(24(29)30)18-6-4-3-5-7-18/h3-13,15,22,25H,2,14,16H2,1H3,(H,29,30).
What are the key properties of 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid?
3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 19975850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).