1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen

C29H47N3O3 — CID 143925556

About 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen

1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen (PubChem CID 143925556) has the molecular formula C29H47N3O3 and a molecular weight of 485.71 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen
• PubChem CID: 143925556
• Molecular Formula: C29H47N3O3
• Molecular Weight: 485.71 g/mol
• Exact Mass: 485.36
• IUPAC Name: 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen
• SMILES: C=CC(=O)Cn1ncc2c1CCC[C@H]2N(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.O=CO.[H][H]
• InChI: InChI=1S/C15H24.C13H19N3O.CH2O2.H2/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-4-10(17)9-16-13-7-5-6-12(15(2)3)11(13)8-14-16;2-1-3;/h8-10H,1-7H3;4,8,12H,1,5-7,9H2,2-3H3;1H,(H,2,3);1H/t;12-;;/m.1../s1
• InChIKey: MMENONJHFDPVFU-CUIWIQFNSA-N
• XLogP: 6.11
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen?

The IUPAC name of 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen (CID 143925556) is 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen.

What is the SMILES notation for 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen?

The canonical SMILES for 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen is C=CC(=O)Cn1ncc2c1CCC[C@H]2N(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.O=CO.[H][H].

What is the InChIKey of 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen?

The InChIKey is MMENONJHFDPVFU-CUIWIQFNSA-N. The full InChI is InChI=1S/C15H24.C13H19N3O.CH2O2.H2/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-4-10(17)9-16-13-7-5-6-12(15(2)3)11(13)8-14-16;2-1-3;/h8-10H,1-7H3;4,8,12H,1,5-7,9H2,2-3H3;1H,(H,2,3);1H/t;12-;;/m.1../s1.

What are the key properties of 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen?

1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen has a molecular weight of 485.71 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen is sourced from PubChem (CID 143925556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).