N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide

C18H19FN6O — CID 167928857

About N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide

N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide (PubChem CID 167928857) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide.

Molecular Properties

• Compound Name: N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
• PubChem CID: 167928857
• Molecular Formula: C18H19FN6O
• Molecular Weight: 354.39 g/mol
• Exact Mass: 354.16
• IUPAC Name: N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
• SMILES: Cn1ncc2c1CCCN(C(=O)Nc1cc(F)ccc1-n1cccn1)C2
• InChI: InChI=1S/C18H19FN6O/c1-23-16-4-2-8-24(12-13(16)11-21-23)18(26)22-15-10-14(19)5-6-17(15)25-9-3-7-20-25/h3,5-7,9-11H,2,4,8,12H2,1H3,(H,22,26)
• InChIKey: OCBCZGMGQFCKBT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.39
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?

The IUPAC name of N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide (CID 167928857) is N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide.

What is the SMILES notation for N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?

The canonical SMILES for N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide is Cn1ncc2c1CCCN(C(=O)Nc1cc(F)ccc1-n1cccn1)C2.

What is the InChIKey of N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?

The InChIKey is OCBCZGMGQFCKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-23-16-4-2-8-24(12-13(16)11-21-23)18(26)22-15-10-14(19)5-6-17(15)25-9-3-7-20-25/h3,5-7,9-11H,2,4,8,12H2,1H3,(H,22,26).

What are the key properties of N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?

N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide is sourced from PubChem (CID 167928857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).