1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C22H14F3N5O4 — CID 170014566

About 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 170014566) has the molecular formula C22H14F3N5O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 170014566
• Molecular Formula: C22H14F3N5O4
• Molecular Weight: 469.38 g/mol
• Exact Mass: 469.10
• IUPAC Name: 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: COc1ccc(CN2C(=O)c3ncnc4c(-n5ncc(C(=O)O)c5C(F)(F)F)ccc2c34)cc1
• InChI: InChI=1S/C22H14F3N5O4/c1-34-12-4-2-11(3-5-12)9-29-14-6-7-15(17-16(14)18(20(29)31)27-10-26-17)30-19(22(23,24)25)13(8-28-30)21(32)33/h2-8,10H,9H2,1H3,(H,32,33)
• InChIKey: OCORINRVXZPWSV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 170014566) is 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(CN2C(=O)c3ncnc4c(-n5ncc(C(=O)O)c5C(F)(F)F)ccc2c34)cc1.

What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is OCORINRVXZPWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O4/c1-34-12-4-2-11(3-5-12)9-29-14-6-7-15(17-16(14)18(20(29)31)27-10-26-17)30-19(22(23,24)25)13(8-28-30)21(32)33/h2-8,10H,9H2,1H3,(H,32,33).

What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 469.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 170014566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).