1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one

C24H45N3O2 — CID 135733703

IUPAC1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one
SMILES[H]/N=C/c1c(O)n(CCCCCCCCCC)n(CCCCCCCCCC)c1=O
InChIInChI=1S/C24H45N3O2/c1-3-5-7-9-11-13-15-17-19-26-23(28)22(21-25)24(29)27(26)20-18-16-14-12-10-8-6-4-2/h21,25,28H,3-20H2,1-2H3/b25-21+
InChIKeyLSRBBYQVBLZSHY-NJNXFGOHSA-N
MW407.64 g/mol
LogP6.63
Rot. Bonds19

About 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one

1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one (PubChem CID 135733703) has the molecular formula C24H45N3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one.

Molecular Properties

Compound Name1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one
PubChem CID135733703
Molecular FormulaC24H45N3O2
Molecular Weight407.64 g/mol
Exact Mass407.35
IUPAC Name1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one
SMILES[H]/N=C/c1c(O)n(CCCCCCCCCC)n(CCCCCCCCCC)c1=O
InChIInChI=1S/C24H45N3O2/c1-3-5-7-9-11-13-15-17-19-26-23(28)22(21-25)24(29)27(26)20-18-16-14-12-10-8-6-4-2/h21,25,28H,3-20H2,1-2H3/b25-21+
InChIKeyLSRBBYQVBLZSHY-NJNXFGOHSA-N
XLogP6.63
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one?
The IUPAC name of 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one (CID 135733703) is 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one.
What is the SMILES notation for 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one?
The canonical SMILES for 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one is [H]/N=C/c1c(O)n(CCCCCCCCCC)n(CCCCCCCCCC)c1=O.
What is the InChIKey of 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one?
The InChIKey is LSRBBYQVBLZSHY-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H45N3O2/c1-3-5-7-9-11-13-15-17-19-26-23(28)22(21-25)24(29)27(26)20-18-16-14-12-10-8-6-4-2/h21,25,28H,3-20H2,1-2H3/b25-21+.
What are the key properties of 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one?
1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one has a molecular weight of 407.64 g/mol, XLogP of 6.63, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one is sourced from PubChem (CID 135733703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).