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

C21H23N3O2 — CID 753624

IUPAC4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCc1cccc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)c1O
InChIInChI=1S/C21H23N3O2/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/h4-8,10-13,22,25H,1,9,14H2,2-3H3
InChIKeyDCBPMHZOTTWNDE-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.53
Rot. Bonds6

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

4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 753624) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID753624
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCc1cccc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)c1O
InChIInChI=1S/C21H23N3O2/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/h4-8,10-13,22,25H,1,9,14H2,2-3H3
InChIKeyDCBPMHZOTTWNDE-UHFFFAOYSA-N
XLogP3.53
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135433321
4-[(2-hydroxybenzyl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 3595244
1,2-Dihydro-4-(((2-hydroxyphenyl)methylene)amino)-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 207856
4-[(3,5-Dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenyl-3-pyrazolone
CID 1161100
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753
(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide
CID 135439819
N'-(3-allyl-2-hydroxybenzylidene)-2-anilinoacetohydrazide
CID 135490294
4-[(5-chloro-2-hydroxybenzyl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 948314
Salicylamide, N-antipyrinyl-N-ethyl-
CID 203778
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-hydroxybenzamide
CID 201256
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-hydroxy-4-oxo-4-phenyl-2-butenamide
CID 1915364

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 753624) is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is C=CCc1cccc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DCBPMHZOTTWNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/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/h4-8,10-13,22,25H,1,9,14H2,2-3H3.
What are the key properties of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 349.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 753624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).