4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole

C39H46IN9O6 — CID 157300864

About 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole

4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole (PubChem CID 157300864) has the molecular formula C39H46IN9O6 and a molecular weight of 863.76 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole.

Molecular Properties

• Compound Name: 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole
• PubChem CID: 157300864
• Molecular Formula: C39H46IN9O6
• Molecular Weight: 863.76 g/mol
• Exact Mass: 863.26
• IUPAC Name: 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole
• SMILES: C.C.C.Cn1ncc(C#CC(C)(C)C)c1-c1ccccc1[N+](=O)[O-].Cn1ncc(I)c1-c1ccccc1[N+](=O)[O-].Cn1nccc1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H17N3O2.C10H8IN3O2.C10H9N3O2.3CH4/c1-16(2,3)10-9-12-11-17-18(4)15(12)13-7-5-6-8-14(13)19(20)21;1-13-10(8(11)6-12-13)7-4-2-3-5-9(7)14(15)16;1-12-9(6-7-11-12)8-4-2-3-5-10(8)13(14)15;;;/h5-8,11H,1-4H3;2-6H,1H3;2-7H,1H3;3*1H4
• InChIKey: BBWPVNZSSDGMSF-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 182.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.76
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole?

The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole (CID 157300864) is 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole.

What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole?

The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole is C.C.C.Cn1ncc(C#CC(C)(C)C)c1-c1ccccc1[N+](=O)[O-].Cn1ncc(I)c1-c1ccccc1[N+](=O)[O-].Cn1nccc1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole?

The InChIKey is BBWPVNZSSDGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C10H8IN3O2.C10H9N3O2.3CH4/c1-16(2,3)10-9-12-11-17-18(4)15(12)13-7-5-6-8-14(13)19(20)21;1-13-10(8(11)6-12-13)7-4-2-3-5-9(7)14(15)16;1-12-9(6-7-11-12)8-4-2-3-5-10(8)13(14)15;;;/h5-8,11H,1-4H3;2-6H,1H3;2-7H,1H3;3*1H4.

What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole?

4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole has a molecular weight of 863.76 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole is sourced from PubChem (CID 157300864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).