1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C23H15F3N4O4 — CID 170012046

About 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 170012046) has the molecular formula C23H15F3N4O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 170012046
• Molecular Formula: C23H15F3N4O4
• Molecular Weight: 468.39 g/mol
• Exact Mass: 468.10
• IUPAC Name: 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: COc1ccc(CN2C(=O)c3cccc4c(-n5ncc(C(=O)O)c5C(F)(F)F)cnc2c34)cc1
• InChI: InChI=1S/C23H15F3N4O4/c1-34-13-7-5-12(6-8-13)11-29-20-18-14(3-2-4-15(18)21(29)31)17(10-27-20)30-19(23(24,25)26)16(9-28-30)22(32)33/h2-10H,11H2,1H3,(H,32,33)
• InChIKey: AKEJQRHSMLRKLT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 170012046) is 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(CN2C(=O)c3cccc4c(-n5ncc(C(=O)O)c5C(F)(F)F)cnc2c34)cc1.

What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is AKEJQRHSMLRKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O4/c1-34-13-7-5-12(6-8-13)11-29-20-18-14(3-2-4-15(18)21(29)31)17(10-27-20)30-19(23(24,25)26)16(9-28-30)22(32)33/h2-10H,11H2,1H3,(H,32,33).

What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 468.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 170012046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).