acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide

C30H40F2N6O4 — CID 145228802

About acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide

acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide (PubChem CID 145228802) has the molecular formula C30H40F2N6O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide.

Molecular Properties

• Compound Name: acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
• PubChem CID: 145228802
• Molecular Formula: C30H40F2N6O4
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.31
• IUPAC Name: acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
• SMILES: C#C.CNc1c(C)c(OC2CN(C)C2)nn1-c1ccccc1.COCCN1CC(NC=O)CO1.Fc1ccccc1F
• InChI: InChI=1S/C15H20N4O.C7H14N2O3.C6H4F2.C2H2/c1-11-14(16-2)19(12-7-5-4-6-8-12)17-15(11)20-13-9-18(3)10-13;1-11-3-2-9-4-7(5-12-9)8-6-10;7-5-3-1-2-4-6(5)8;1-2/h4-8,13,16H,9-10H2,1-3H3;6-7H,2-5H2,1H3,(H,8,10);1-4H;1-2H
• InChIKey: TUECEAWSQLMOFD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide?

The IUPAC name of acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide (CID 145228802) is acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide.

What is the SMILES notation for acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide?

The canonical SMILES for acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide is C#C.CNc1c(C)c(OC2CN(C)C2)nn1-c1ccccc1.COCCN1CC(NC=O)CO1.Fc1ccccc1F.

What is the InChIKey of acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide?

The InChIKey is TUECEAWSQLMOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.C7H14N2O3.C6H4F2.C2H2/c1-11-14(16-2)19(12-7-5-4-6-8-12)17-15(11)20-13-9-18(3)10-13;1-11-3-2-9-4-7(5-12-9)8-6-10;7-5-3-1-2-4-6(5)8;1-2/h4-8,13,16H,9-10H2,1-3H3;6-7H,2-5H2,1H3,(H,8,10);1-4H;1-2H.

What are the key properties of acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide?

acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide has a molecular weight of 586.68 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide is sourced from PubChem (CID 145228802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).