ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate

C30H29F3N4O6 — CID 118069881

About ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 118069881) has the molecular formula C30H29F3N4O6 and a molecular weight of 598.58 g/mol. Its IUPAC name is ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
• PubChem CID: 118069881
• Molecular Formula: C30H29F3N4O6
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.20
• IUPAC Name: ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(-c3ccn(C(=O)OC(C)(C)C)n3)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
• InChI: InChI=1S/C30H29F3N4O6/c1-6-42-26(39)22-17-35(27(40)36(25(22)38)16-20-8-7-9-23(18(20)2)30(31,32)33)21-12-10-19(11-13-21)24-14-15-37(34-24)28(41)43-29(3,4)5/h7-15,17H,6,16H2,1-5H3
• InChIKey: JVENZJGOGAVXEW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 114.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

The IUPAC name of ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (CID 118069881) is ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

The canonical SMILES for ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3ccn(C(=O)OC(C)(C)C)n3)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O.

What is the InChIKey of ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

The InChIKey is JVENZJGOGAVXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O6/c1-6-42-26(39)22-17-35(27(40)36(25(22)38)16-20-8-7-9-23(18(20)2)30(31,32)33)21-12-10-19(11-13-21)24-14-15-37(34-24)28(41)43-29(3,4)5/h7-15,17H,6,16H2,1-5H3.

What are the key properties of ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 598.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 118069881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).