2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide

C19H20BrClFN3O — CID 19584381

About 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide

2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19584381) has the molecular formula C19H20BrClFN3O and a molecular weight of 440.74 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
• PubChem CID: 19584381
• Molecular Formula: C19H20BrClFN3O
• Molecular Weight: 440.74 g/mol
• Exact Mass: 439.05
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
• SMILES: O=C(CC1CC2CCC1C2)Nc1nn(Cc2c(F)cccc2Cl)cc1Br
• InChI: InChI=1S/C19H20BrClFN3O/c20-15-10-25(9-14-16(21)2-1-3-17(14)22)24-19(15)23-18(26)8-13-7-11-4-5-12(13)6-11/h1-3,10-13H,4-9H2,(H,23,24,26)
• InChIKey: LFXJNFCJVQGAAZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide (CID 19584381) is 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide is O=C(CC1CC2CCC1C2)Nc1nn(Cc2c(F)cccc2Cl)cc1Br.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide?

The InChIKey is LFXJNFCJVQGAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClFN3O/c20-15-10-25(9-14-16(21)2-1-3-17(14)22)24-19(15)23-18(26)8-13-7-11-4-5-12(13)6-11/h1-3,10-13H,4-9H2,(H,23,24,26).

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide?

2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 440.74 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19584381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).