(3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one

C53H64BBrF2N6O6 — CID 162045090

About (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 162045090) has the molecular formula C53H64BBrF2N6O6 and a molecular weight of 1009.84 g/mol. Its IUPAC name is (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one
• PubChem CID: 162045090
• Molecular Formula: C53H64BBrF2N6O6
• Molecular Weight: 1009.84 g/mol
• Exact Mass: 1008.41
• IUPAC Name: (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H](CC(=O)c1ccc(-c2cn[nH]c2)c(N(C)C)c1)c1ccc(F)cc1.C[C@@H](CC(=O)c1ccc(Br)c(N(C)C)c1)c1ccc(F)cc1
• InChI: InChI=1S/C21H22FN3O.C18H19BrFNO.C14H23BN2O4/c1-14(15-4-7-18(22)8-5-15)10-21(26)16-6-9-19(17-12-23-24-13-17)20(11-16)25(2)3;1-12(13-4-7-15(20)8-5-13)10-18(22)14-6-9-16(19)17(11-14)21(2)3;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-9,11-14H,10H2,1-3H3,(H,23,24);4-9,11-12H,10H2,1-3H3;8-9H,1-7H3/t14-;12-;/m00./s1
• InChIKey: YXTYZXHEQPOABV-JZGLDBNLSA-N
• XLogP: 11.65
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.84
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one?

The IUPAC name of (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one (CID 162045090) is (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one.

What is the SMILES notation for (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one?

The canonical SMILES for (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H](CC(=O)c1ccc(-c2cn[nH]c2)c(N(C)C)c1)c1ccc(F)cc1.C[C@@H](CC(=O)c1ccc(Br)c(N(C)C)c1)c1ccc(F)cc1.

What is the InChIKey of (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one?

The InChIKey is YXTYZXHEQPOABV-JZGLDBNLSA-N. The full InChI is InChI=1S/C21H22FN3O.C18H19BrFNO.C14H23BN2O4/c1-14(15-4-7-18(22)8-5-15)10-21(26)16-6-9-19(17-12-23-24-13-17)20(11-16)25(2)3;1-12(13-4-7-15(20)8-5-13)10-18(22)14-6-9-16(19)17(11-14)21(2)3;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-9,11-14H,10H2,1-3H3,(H,23,24);4-9,11-12H,10H2,1-3H3;8-9H,1-7H3/t14-;12-;/m00./s1.

What are the key properties of (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one?

(3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 1009.84 g/mol, XLogP of 11.65, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 162045090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).