5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride

C11H8ClN5O2 — CID 137128054

About 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride

5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride (PubChem CID 137128054) has the molecular formula C11H8ClN5O2 and a molecular weight of 277.67 g/mol. Its IUPAC name is 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride.

Molecular Properties

• Compound Name: 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride
• PubChem CID: 137128054
• Molecular Formula: C11H8ClN5O2
• Molecular Weight: 277.67 g/mol
• Exact Mass: 277.04
• IUPAC Name: 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride
• SMILES: Cc1c(C(=O)Cl)cnn1-c1nn2cccc2c(=O)[nH]1
• InChI: InChI=1S/C11H8ClN5O2/c1-6-7(9(12)18)5-13-17(6)11-14-10(19)8-3-2-4-16(8)15-11/h2-5H,1H3,(H,14,15,19)
• InChIKey: DOGVWJWNFJIYIO-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.67
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride?

The IUPAC name of 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride (CID 137128054) is 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride.

What is the SMILES notation for 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride?

The canonical SMILES for 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride is Cc1c(C(=O)Cl)cnn1-c1nn2cccc2c(=O)[nH]1.

What is the InChIKey of 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride?

The InChIKey is DOGVWJWNFJIYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O2/c1-6-7(9(12)18)5-13-17(6)11-14-10(19)8-3-2-4-16(8)15-11/h2-5H,1H3,(H,14,15,19).

What are the key properties of 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride?

5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride has a molecular weight of 277.67 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 137128054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).