1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid

C13H12F3N5O3 — CID 19622377

About 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid

1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid (PubChem CID 19622377) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid
• PubChem CID: 19622377
• Molecular Formula: C13H12F3N5O3
• Molecular Weight: 343.27 g/mol
• Exact Mass: 343.09
• IUPAC Name: 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(CC(=O)N2CCC(C(F)(F)F)n3nccc32)c1
• InChI: InChI=1S/C13H12F3N5O3/c14-13(15,16)9-2-4-20(10-1-3-17-21(9)10)11(22)7-19-6-8(5-18-19)12(23)24/h1,3,5-6,9H,2,4,7H2,(H,23,24)
• InChIKey: HWODGBKRYWXHSS-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.27
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid (CID 19622377) is 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC(=O)N2CCC(C(F)(F)F)n3nccc32)c1.

What is the InChIKey of 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid?

The InChIKey is HWODGBKRYWXHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c14-13(15,16)9-2-4-20(10-1-3-17-21(9)10)11(22)7-19-6-8(5-18-19)12(23)24/h1,3,5-6,9H,2,4,7H2,(H,23,24).

What are the key properties of 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid?

1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 343.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).