4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H21N3O2 — CID 722755

IUPAC4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O
InChIInChI=1S/C21H21N3O2/c1-4-9-16-10-8-11-17(20(16)25)14-22-19-15(2)23(3)24(21(19)26)18-12-6-5-7-13-18/h4-8,10-14,25H,1,9H2,2-3H3/b22-14+
InChIKeyPECVJESIQKSBTF-HYARGMPZSA-N
MW347.42 g/mol
LogP3.67
Rot. Bonds5

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

4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 722755) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID722755
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O
InChIInChI=1S/C21H21N3O2/c1-4-9-16-10-8-11-17(20(16)25)14-22-19-15(2)23(3)24(21(19)26)18-12-6-5-7-13-18/h4-8,10-14,25H,1,9H2,2-3H3/b22-14+
InChIKeyPECVJESIQKSBTF-HYARGMPZSA-N
XLogP3.67
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 722755) is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is C=CCc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PECVJESIQKSBTF-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-4-9-16-10-8-11-17(20(16)25)14-22-19-15(2)23(3)24(21(19)26)18-12-6-5-7-13-18/h4-8,10-14,25H,1,9H2,2-3H3/b22-14+.
What are the key properties of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 722755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).