3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid

C10H13N5O3 — CID 50974624

IUPAC3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
SMILESCc1c(-c2n[nH]c(=O)n2CCC(=O)O)cnn1C
InChIInChI=1S/C10H13N5O3/c1-6-7(5-11-14(6)2)9-12-13-10(18)15(9)4-3-8(16)17/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyXNUDBBVUBWSBQN-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.24
Rot. Bonds4

About 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid

3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 50974624) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
PubChem CID50974624
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
SMILESCc1c(-c2n[nH]c(=O)n2CCC(=O)O)cnn1C
InChIInChI=1S/C10H13N5O3/c1-6-7(5-11-14(6)2)9-12-13-10(18)15(9)4-3-8(16)17/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyXNUDBBVUBWSBQN-UHFFFAOYSA-N
XLogP-0.24
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid (CID 50974624) is 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid is Cc1c(-c2n[nH]c(=O)n2CCC(=O)O)cnn1C.
What is the InChIKey of 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
The InChIKey is XNUDBBVUBWSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-6-7(5-11-14(6)2)9-12-13-10(18)15(9)4-3-8(16)17/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 251.25 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 50974624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).