3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C16H16N6O3 — CID 135723969

About 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 135723969) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 135723969
• Molecular Formula: C16H16N6O3
• Molecular Weight: 340.34 g/mol
• Exact Mass: 340.13
• IUPAC Name: 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCC(=O)O
• InChI: InChI=1S/C16H16N6O3/c1-8-10(3-4-13(23)24)9(2)19-12(8)7-11-14(20-22-16(11)25)15-17-5-6-18-21-15/h5-7,19H,3-4H2,1-2H3,(H,22,25)(H,23,24)/b11-7+
• InChIKey: BKBMYKRNOMUQQV-YRNVUSSQSA-N
• XLogP: 0.75
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.34
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 135723969) is 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCC(=O)O.

What is the InChIKey of 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is BKBMYKRNOMUQQV-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-8-10(3-4-13(23)24)9(2)19-12(8)7-11-14(20-22-16(11)25)15-17-5-6-18-21-15/h5-7,19H,3-4H2,1-2H3,(H,22,25)(H,23,24)/b11-7+.

What are the key properties of 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 340.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 135723969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).