butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione

C54H61ClF6N10O8 — CID 158079952

About butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione

butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione (PubChem CID 158079952) has the molecular formula C54H61ClF6N10O8 and a molecular weight of 1127.58 g/mol. Its IUPAC name is butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione
• PubChem CID: 158079952
• Molecular Formula: C54H61ClF6N10O8
• Molecular Weight: 1127.58 g/mol
• Exact Mass: 1126.43
• IUPAC Name: butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione
• SMILES: CCCCOC(=O)Cl.CCCCOC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCn1c(=O)c2c(n(CC)c1=O)C=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2
• InChI: InChI=1S/C26H29F3N6O4.C23H23F3N4O2.C5H9ClO2/c1-4-7-12-39-25(38)35-20-22(33(6-3)24(37)34(11-5-2)23(20)36)31-21(35)18-14-30-32(16-18)15-17-9-8-10-19(13-17)26(27,28)29;1-3-8-30-21(31)19-10-16(11-20(19)29(4-2)22(30)32)17-12-27-28(14-17)13-15-6-5-7-18(9-15)23(24,25)26;1-2-3-4-8-5(6)7/h8-10,13-14,16H,4-7,11-12,15H2,1-3H3;5-7,9,11-12,14H,3-4,8,10,13H2,1-2H3;2-4H2,1H3
• InChIKey: FMVGRQVBHOAWNU-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 194.06 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.58
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione?

The IUPAC name of butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione (CID 158079952) is butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione.

What is the SMILES notation for butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione?

The canonical SMILES for butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione is CCCCOC(=O)Cl.CCCCOC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCn1c(=O)c2c(n(CC)c1=O)C=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.

What is the InChIKey of butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione?

The InChIKey is FMVGRQVBHOAWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4.C23H23F3N4O2.C5H9ClO2/c1-4-7-12-39-25(38)35-20-22(33(6-3)24(37)34(11-5-2)23(20)36)31-21(35)18-14-30-32(16-18)15-17-9-8-10-19(13-17)26(27,28)29;1-3-8-30-21(31)19-10-16(11-20(19)29(4-2)22(30)32)17-12-27-28(14-17)13-15-6-5-7-18(9-15)23(24,25)26;1-2-3-4-8-5(6)7/h8-10,13-14,16H,4-7,11-12,15H2,1-3H3;5-7,9,11-12,14H,3-4,8,10,13H2,1-2H3;2-4H2,1H3.

What are the key properties of butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione?

butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione has a molecular weight of 1127.58 g/mol, XLogP of 10.47, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for butyl carbonochloridate;butyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-cyclopenta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 158079952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).