2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C72H63BBrF12N15O8 — CID 163792357

About 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 163792357) has the molecular formula C72H63BBrF12N15O8 and a molecular weight of 1585.08 g/mol. Its IUPAC name is 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 163792357
• Molecular Formula: C72H63BBrF12N15O8
• Molecular Weight: 1585.08 g/mol
• Exact Mass: 1583.41
• IUPAC Name: 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1ncc2c(=O)[nH]c3cc(F)c(F)cc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)c(F)cc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)c(F)cc3c21.Cn1nccc1-c1cc(F)c(F)cc1N.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Nc1cc(F)c(F)cc1Br
• InChI: InChI=1S/C21H15F4N3O2.C14H11F2N3O3.C11H7F2N3O.C10H17BN2O2.C10H9F2N3.C6H4BrF2N/c1-27-20-14-8-17(24)18(25)9-19(14)28(21(30)15(20)10-26-27)5-4-13(29)6-11-2-3-12(22)7-16(11)23;1-18-13-7-4-9(15)10(16)5-11(7)19(3-2-12(20)21)14(22)8(13)6-17-18;1-16-10-5-2-7(12)8(13)3-9(5)15-11(17)6(10)4-14-16;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-15-10(2-3-14-15)6-4-7(11)8(12)5-9(6)13;7-3-1-4(8)5(9)2-6(3)10/h2-3,7-10H,4-6H2,1H3;4-6H,2-3H2,1H3,(H,20,21);2-4H,1H3,(H,15,17);6-7H,1-5H3;2-5H,13H2,1H3;1-2H,10H2
• InChIKey: MXWVFUKRUVZMJT-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 290.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.08
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 163792357) is 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1ncc2c(=O)[nH]c3cc(F)c(F)cc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)c(F)cc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)c(F)cc3c21.Cn1nccc1-c1cc(F)c(F)cc1N.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Nc1cc(F)c(F)cc1Br.

What is the InChIKey of 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is MXWVFUKRUVZMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2.C14H11F2N3O3.C11H7F2N3O.C10H17BN2O2.C10H9F2N3.C6H4BrF2N/c1-27-20-14-8-17(24)18(25)9-19(14)28(21(30)15(20)10-26-27)5-4-13(29)6-11-2-3-12(22)7-16(11)23;1-18-13-7-4-9(15)10(16)5-11(7)19(3-2-12(20)21)14(22)8(13)6-17-18;1-16-10-5-2-7(12)8(13)3-9(5)15-11(17)6(10)4-14-16;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-15-10(2-3-14-15)6-4-7(11)8(12)5-9(6)13;7-3-1-4(8)5(9)2-6(3)10/h2-3,7-10H,4-6H2,1H3;4-6H,2-3H2,1H3,(H,20,21);2-4H,1H3,(H,15,17);6-7H,1-5H3;2-5H,13H2,1H3;1-2H,10H2.

What are the key properties of 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1585.08 g/mol, XLogP of 11.96, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 163792357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).