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

C18H17N3O3 — CID 766409

IUPAC4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(O)c(O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O3/c1-12-17(19-11-13-8-9-15(22)16(23)10-13)18(24)21(20(12)2)14-6-4-3-5-7-14/h3-11,22-23H,1-2H3/b19-11+
InChIKeyWQLJNMMVTZYNSO-YBFXNURJSA-N
MW323.35 g/mol
LogP2.65
Rot. Bonds3

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

4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 766409) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID766409
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(O)c(O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O3/c1-12-17(19-11-13-8-9-15(22)16(23)10-13)18(24)21(20(12)2)14-6-4-3-5-7-14/h3-11,22-23H,1-2H3/b19-11+
InChIKeyWQLJNMMVTZYNSO-YBFXNURJSA-N
XLogP2.65
TPSA79.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-{[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 402961
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135544867
4-((N-4-Methoxybenzylidene)amino)antipyrine
CID 36055
1,2-Dihydro-4-(((2-hydroxyphenyl)methylene)amino)-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 207856
4-(3,4-Dimethoxybenzylideneamino)antipyrine
CID 1101245
1,5-Dimethyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylideneamino]pyrazol-3-one
CID 136230397
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)-2,2,2-trifluoroacetamide
CID 136238623
2-anilino-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135765525
2,3-Dimethyl-4-(m-methoxybenzylideneamino)-1-phenyl-3-pyrazolin-5-one
CID 51032
2,3-Dimethyl-4-(4-hydroxybenzylideneamino)-1-phenyl-3-pyrazolin-5-one
CID 832826
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 690814
(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 87395080

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 766409) is 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(O)c(O)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is WQLJNMMVTZYNSO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-17(19-11-13-8-9-15(22)16(23)10-13)18(24)21(20(12)2)14-6-4-3-5-7-14/h3-11,22-23H,1-2H3/b19-11+.
What are the key properties of 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 323.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 766409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).