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

C22H18F3N5O3 — CID 136615114

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

N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 136615114) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 136615114
• Molecular Formula: C22H18F3N5O3
• Molecular Weight: 457.41 g/mol
• Exact Mass: 457.14
• IUPAC Name: N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)[nH]c1=O
• InChI: InChI=1S/C22H18F3N5O3/c1-3-15-12(2)26-21(28-20(15)32)30-18(11-16(29-30)17-5-4-10-33-17)27-19(31)13-6-8-14(9-7-13)22(23,24)25/h4-11H,3H2,1-2H3,(H,27,31)(H,26,28,32)
• InChIKey: IVPPVETWTLPMMO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.41
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide (CID 136615114) is N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide is CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)[nH]c1=O.

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

The InChIKey is IVPPVETWTLPMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-3-15-12(2)26-21(28-20(15)32)30-18(11-16(29-30)17-5-4-10-33-17)27-19(31)13-6-8-14(9-7-13)22(23,24)25/h4-11H,3H2,1-2H3,(H,27,31)(H,26,28,32).

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

N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 457.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 136615114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).