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

C29H40F2N6O3 — CID 145229048

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

acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide (PubChem CID 145229048) has the molecular formula C29H40F2N6O3 and a molecular weight of 558.67 g/mol. Its IUPAC name is acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide.

Molecular Properties

• Compound Name: acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
• PubChem CID: 145229048
• Molecular Formula: C29H40F2N6O3
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.31
• IUPAC Name: acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
• SMILES: C#C.CNc1c(C)c(CN(C)C)nn1-c1ccccc1.COCCN1CC(NC=O)CO1.Fc1ccccc1F
• InChI: InChI=1S/C14H20N4.C7H14N2O3.C6H4F2.C2H2/c1-11-13(10-17(3)4)16-18(14(11)15-2)12-8-6-5-7-9-12;1-11-3-2-9-4-7(5-12-9)8-6-10;7-5-3-1-2-4-6(5)8;1-2/h5-9,15H,10H2,1-4H3;6-7H,2-5H2,1H3,(H,8,10);1-4H;1-2H
• InChIKey: MZURNTMOIVUDSK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide?

The IUPAC name of acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide (CID 145229048) is acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide.

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

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

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

The InChIKey is MZURNTMOIVUDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4.C7H14N2O3.C6H4F2.C2H2/c1-11-13(10-17(3)4)16-18(14(11)15-2)12-8-6-5-7-9-12;1-11-3-2-9-4-7(5-12-9)8-6-10;7-5-3-1-2-4-6(5)8;1-2/h5-9,15H,10H2,1-4H3;6-7H,2-5H2,1H3,(H,8,10);1-4H;1-2H.

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

acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide has a molecular weight of 558.67 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide is sourced from PubChem (CID 145229048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).