3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid

C15H15N5O2 — CID 68937216

IUPAC3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
SMILESCN(c1ccccc1)c1ncnc2c(CCC(=O)O)cnn12
InChIInChI=1S/C15H15N5O2/c1-19(12-5-3-2-4-6-12)15-17-10-16-14-11(7-8-13(21)22)9-18-20(14)15/h2-6,9-10H,7-8H2,1H3,(H,21,22)
InChIKeyUMBKTHOYYKVDEI-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.91
Rot. Bonds5

About 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid

3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid (PubChem CID 68937216) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
PubChem CID68937216
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
SMILESCN(c1ccccc1)c1ncnc2c(CCC(=O)O)cnn12
InChIInChI=1S/C15H15N5O2/c1-19(12-5-3-2-4-6-12)15-17-10-16-14-11(7-8-13(21)22)9-18-20(14)15/h2-6,9-10H,7-8H2,1H3,(H,21,22)
InChIKeyUMBKTHOYYKVDEI-UHFFFAOYSA-N
XLogP1.91
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The IUPAC name of 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid (CID 68937216) is 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid.
What is the SMILES notation for 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The canonical SMILES for 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid is CN(c1ccccc1)c1ncnc2c(CCC(=O)O)cnn12.
What is the InChIKey of 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The InChIKey is UMBKTHOYYKVDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-19(12-5-3-2-4-6-12)15-17-10-16-14-11(7-8-13(21)22)9-18-20(14)15/h2-6,9-10H,7-8H2,1H3,(H,21,22).
What are the key properties of 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid has a molecular weight of 297.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid is sourced from PubChem (CID 68937216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).