3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid

C24H34N4O4 — CID 154914648

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid (PubChem CID 154914648) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid
• PubChem CID: 154914648
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid
• SMILES: CC(=O)c1c(C)nn(CCC(=O)N2CCCC2c2ccc(CN(C)C)cc2)c1C.O=CO
• InChI: InChI=1S/C23H32N4O2.CH2O2/c1-16-23(18(3)28)17(2)27(24-16)14-12-22(29)26-13-6-7-21(26)20-10-8-19(9-11-20)15-25(4)5;2-1-3/h8-11,21H,6-7,12-15H2,1-5H3;1H,(H,2,3)
• InChIKey: IMRJSTVPEDIQAW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid?

The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid (CID 154914648) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid.

What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid?

The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid is CC(=O)c1c(C)nn(CCC(=O)N2CCCC2c2ccc(CN(C)C)cc2)c1C.O=CO.

What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid?

The InChIKey is IMRJSTVPEDIQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.CH2O2/c1-16-23(18(3)28)17(2)27(24-16)14-12-22(29)26-13-6-7-21(26)20-10-8-19(9-11-20)15-25(4)5;2-1-3/h8-11,21H,6-7,12-15H2,1-5H3;1H,(H,2,3).

What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid?

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid has a molecular weight of 442.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid is sourced from PubChem (CID 154914648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).