N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide

C21H16F3N5O3 — CID 136606306

About N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 136606306) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 136606306
• Molecular Formula: C21H16F3N5O3
• Molecular Weight: 443.39 g/mol
• Exact Mass: 443.12
• IUPAC Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C21H16F3N5O3/c1-2-14-10-18(30)27-20(25-14)29-17(11-15(28-29)16-7-4-8-32-16)26-19(31)12-5-3-6-13(9-12)21(22,23)24/h3-11H,2H2,1H3,(H,26,31)(H,25,27,30)
• InChIKey: BWKARXCWXYDXFB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.39
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide (CID 136606306) is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide is CCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is BWKARXCWXYDXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-2-14-10-18(30)27-20(25-14)29-17(11-15(28-29)16-7-4-8-32-16)26-19(31)12-5-3-6-13(9-12)21(22,23)24/h3-11H,2H2,1H3,(H,26,31)(H,25,27,30).

What are the key properties of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide?

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 443.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 136606306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).