benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid

C59H50F5N9O10 — CID 163780700

About benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid

benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid (PubChem CID 163780700) has the molecular formula C59H50F5N9O10 and a molecular weight of 1153.17 g/mol. Its IUPAC name is benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid.

Molecular Properties

• Compound Name: benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
• PubChem CID: 163780700
• Molecular Formula: C59H50F5N9O10
• Molecular Weight: 1153.17 g/mol
• Exact Mass: 1152.44
• IUPAC Name: benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
• SMILES: Cn1ncc2c(=O)[nH]c3cc(F)ccc3c21.[2H]C(C(=O)Cc1ccc(F)cc1F)C([2H])([2H])n1c(=O)c2cnn(C)c2c2ccc(F)cc21.[2H]C(C(=O)O)C([2H])([2H])n1c(=O)c2cnn(C)c2c2ccc(F)cc21.[2H]C([2H])=C([2H])C(=O)OCc1ccccc1.[2H]OC(=O)C([2H])=C([2H])[2H]
• InChI: InChI=1S/C21H16F3N3O2.C14H12FN3O3.C11H8FN3O.C10H10O2.C3H4O2/c1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22)9-18(12)24;1-17-13-9-3-2-8(15)6-11(9)18(5-4-12(19)20)14(21)10(13)7-16-17;1-15-10-7-3-2-6(12)4-9(7)14-11(16)8(10)5-13-15;1-2-10(11)12-8-9-6-4-3-5-7-9;1-2-3(4)5/h2-5,9-11H,6-8H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);2-5H,1H3,(H,14,16);2-7H,1,8H2;2H,1H2,(H,4,5)/i6D,7D2;4D,5D2;;2*1D2,2D/hD
• InChIKey: MOIUWWAMBYVHRR-XRHXWRLUSA-N
• XLogP: 8.74
• TPSA: 248.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.17
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

The IUPAC name of benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid (CID 163780700) is benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid.

What is the SMILES notation for benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

The canonical SMILES for benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid is Cn1ncc2c(=O)[nH]c3cc(F)ccc3c21.[2H]C(C(=O)Cc1ccc(F)cc1F)C([2H])([2H])n1c(=O)c2cnn(C)c2c2ccc(F)cc21.[2H]C(C(=O)O)C([2H])([2H])n1c(=O)c2cnn(C)c2c2ccc(F)cc21.[2H]C([2H])=C([2H])C(=O)OCc1ccccc1.[2H]OC(=O)C([2H])=C([2H])[2H].

What is the InChIKey of benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

The InChIKey is MOIUWWAMBYVHRR-XRHXWRLUSA-N. The full InChI is InChI=1S/C21H16F3N3O2.C14H12FN3O3.C11H8FN3O.C10H10O2.C3H4O2/c1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22)9-18(12)24;1-17-13-9-3-2-8(15)6-11(9)18(5-4-12(19)20)14(21)10(13)7-16-17;1-15-10-7-3-2-6(12)4-9(7)14-11(16)8(10)5-13-15;1-2-10(11)12-8-9-6-4-3-5-7-9;1-2-3(4)5/h2-5,9-11H,6-8H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);2-5H,1H3,(H,14,16);2-7H,1,8H2;2H,1H2,(H,4,5)/i6D,7D2;4D,5D2;;2*1D2,2D/hD.

What are the key properties of benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid has a molecular weight of 1153.17 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid is sourced from PubChem (CID 163780700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).