4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H21N3O3 — CID 1281690

IUPAC4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1
InChIInChI=1S/C20H21N3O3/c1-14-19(20(24)23(22(14)2)16-8-6-5-7-9-16)21-13-15-10-11-17(25-3)12-18(15)26-4/h5-13H,1-4H3/b21-13+
InChIKeyVPLHVFLEDWSSFK-FYJGNVAPSA-N
MW351.41 g/mol
LogP3.25
Rot. Bonds5

About 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1281690) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1281690
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1
InChIInChI=1S/C20H21N3O3/c1-14-19(20(24)23(22(14)2)16-8-6-5-7-9-16)21-13-15-10-11-17(25-3)12-18(15)26-4/h5-13H,1-4H3/b21-13+
InChIKeyVPLHVFLEDWSSFK-FYJGNVAPSA-N
XLogP3.25
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1281690) is 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is VPLHVFLEDWSSFK-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-19(20(24)23(22(14)2)16-8-6-5-7-9-16)21-13-15-10-11-17(25-3)12-18(15)26-4/h5-13H,1-4H3/b21-13+.
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 351.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1281690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).