3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid

C14H19FN6O3 — CID 155870663

About 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid

3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid (PubChem CID 155870663) has the molecular formula C14H19FN6O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid
• PubChem CID: 155870663
• Molecular Formula: C14H19FN6O3
• Molecular Weight: 338.34 g/mol
• Exact Mass: 338.15
• IUPAC Name: 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid
• SMILES: O=C(CCF)N1CCc2nnc(Cn3cccn3)n2CC1.O=CO
• InChI: InChI=1S/C13H17FN6O.CH2O2/c14-4-2-13(21)18-7-3-11-16-17-12(20(11)9-8-18)10-19-6-1-5-15-19;2-1-3/h1,5-6H,2-4,7-10H2;1H,(H,2,3)
• InChIKey: SFUWCSAIZZHNHD-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.34
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid?

The IUPAC name of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid (CID 155870663) is 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid.

What is the SMILES notation for 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid?

The canonical SMILES for 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid is O=C(CCF)N1CCc2nnc(Cn3cccn3)n2CC1.O=CO.

What is the InChIKey of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid?

The InChIKey is SFUWCSAIZZHNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6O.CH2O2/c14-4-2-13(21)18-7-3-11-16-17-12(20(11)9-8-18)10-19-6-1-5-15-19;2-1-3/h1,5-6H,2-4,7-10H2;1H,(H,2,3).

What are the key properties of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid?

3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid has a molecular weight of 338.34 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one;formic acid is sourced from PubChem (CID 155870663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).