4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one

C24H26FN5O3 — CID 123149991

About 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one

4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one (PubChem CID 123149991) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one
• PubChem CID: 123149991
• Molecular Formula: C24H26FN5O3
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.20
• IUPAC Name: 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one
• SMILES: Cc1c(C(O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C24H26FN5O3/c1-14-20(27-33-22(14)16-10-12-17(13-11-16)28(3)4)23(31)26-21-15(2)29(5)30(24(21)32)19-9-7-6-8-18(19)25/h6-13,23,26,31H,1-5H3
• InChIKey: DAQLZQPHULMZDL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one?

The IUPAC name of 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one (CID 123149991) is 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one.

What is the SMILES notation for 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one?

The canonical SMILES for 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one is Cc1c(C(O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(N(C)C)cc1.

What is the InChIKey of 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one?

The InChIKey is DAQLZQPHULMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-20(27-33-22(14)16-10-12-17(13-11-16)28(3)4)23(31)26-21-15(2)29(5)30(24(21)32)19-9-7-6-8-18(19)25/h6-13,23,26,31H,1-5H3.

What are the key properties of 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one?

4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one has a molecular weight of 451.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 123149991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).