1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid

C13H14F3N5O3 — CID 19502844

About 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid

1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid (PubChem CID 19502844) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
• PubChem CID: 19502844
• Molecular Formula: C13H14F3N5O3
• Molecular Weight: 345.28 g/mol
• Exact Mass: 345.10
• IUPAC Name: 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
• SMILES: CC(Cn1ccc(C(F)(F)F)n1)NC(=O)Cn1cc(C(=O)O)cn1
• InChI: InChI=1S/C13H14F3N5O3/c1-8(5-20-3-2-10(19-20)13(14,15)16)18-11(22)7-21-6-9(4-17-21)12(23)24/h2-4,6,8H,5,7H2,1H3,(H,18,22)(H,23,24)
• InChIKey: ZTSKGQDKTABCDK-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.28
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid (CID 19502844) is 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid is CC(Cn1ccc(C(F)(F)F)n1)NC(=O)Cn1cc(C(=O)O)cn1.

What is the InChIKey of 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid?

The InChIKey is ZTSKGQDKTABCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3/c1-8(5-20-3-2-10(19-20)13(14,15)16)18-11(22)7-21-6-9(4-17-21)12(23)24/h2-4,6,8H,5,7H2,1H3,(H,18,22)(H,23,24).

What are the key properties of 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid?

1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 345.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).