3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid

C22H19FN4O2 — CID 126473197

IUPAC3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-3-16(4-9-18)13-25-20-11-12-24-22-19(14-26-27(20)22)17-6-1-15(2-7-17)5-10-21(28)29/h1-4,6-9,11-12,14,25H,5,10,13H2,(H,28,29)
InChIKeyZGAMZTKZVXUXSI-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.16
Rot. Bonds7

About 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid

3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid (PubChem CID 126473197) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid
PubChem CID126473197
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-3-16(4-9-18)13-25-20-11-12-24-22-19(14-26-27(20)22)17-6-1-15(2-7-17)5-10-21(28)29/h1-4,6-9,11-12,14,25H,5,10,13H2,(H,28,29)
InChIKeyZGAMZTKZVXUXSI-UHFFFAOYSA-N
XLogP4.16
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid (CID 126473197) is 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)cc1.
What is the InChIKey of 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid?
The InChIKey is ZGAMZTKZVXUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-8-3-16(4-9-18)13-25-20-11-12-24-22-19(14-26-27(20)22)17-6-1-15(2-7-17)5-10-21(28)29/h1-4,6-9,11-12,14,25H,5,10,13H2,(H,28,29).
What are the key properties of 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid?
3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid has a molecular weight of 390.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 126473197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).