4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one

C23H27N3O3 — CID 10620592

IUPAC4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCCCNCC(O)Cn1c(C)c(C(=O)c2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-3-14-24-15-20(27)16-25-17(2)21(22(28)18-10-6-4-7-11-18)23(29)26(25)19-12-8-5-9-13-19/h4-13,20,24,27H,3,14-16H2,1-2H3
InChIKeyZDTBXQFNLCGHOS-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.54
Rot. Bonds9

About 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one

4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 10620592) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID10620592
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCCCNCC(O)Cn1c(C)c(C(=O)c2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-3-14-24-15-20(27)16-25-17(2)21(22(28)18-10-6-4-7-11-18)23(29)26(25)19-12-8-5-9-13-19/h4-13,20,24,27H,3,14-16H2,1-2H3
InChIKeyZDTBXQFNLCGHOS-UHFFFAOYSA-N
XLogP2.54
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one (CID 10620592) is 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one is CCCNCC(O)Cn1c(C)c(C(=O)c2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is ZDTBXQFNLCGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-14-24-15-20(27)16-25-17(2)21(22(28)18-10-6-4-7-11-18)23(29)26(25)19-12-8-5-9-13-19/h4-13,20,24,27H,3,14-16H2,1-2H3.
What are the key properties of 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one?
4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 10620592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).