4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one

C17H12N4O2 — CID 170524670

IUPAC4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
SMILES[C-]#[N+]c1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1O
InChIInChI=1S/C17H12N4O2/c1-18-16-13(11-19-14-9-5-6-10-15(14)22)17(23)21(20-16)12-7-3-2-4-8-12/h2-11,20,22H/b19-11+
InChIKeyPIACDEPTRNYEMP-YBFXNURJSA-N
MW304.31 g/mol
LogP3.17
Rot. Bonds3

About 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one

4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one (PubChem CID 170524670) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
PubChem CID170524670
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
SMILES[C-]#[N+]c1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1O
InChIInChI=1S/C17H12N4O2/c1-18-16-13(11-19-14-9-5-6-10-15(14)22)17(23)21(20-16)12-7-3-2-4-8-12/h2-11,20,22H/b19-11+
InChIKeyPIACDEPTRNYEMP-YBFXNURJSA-N
XLogP3.17
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 793655
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
CID 170524764
5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
CID 170525045
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one (CID 170524670) is 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one is [C-]#[N+]c1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1O.
What is the InChIKey of 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one?
The InChIKey is PIACDEPTRNYEMP-YBFXNURJSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-18-16-13(11-19-14-9-5-6-10-15(14)22)17(23)21(20-16)12-7-3-2-4-8-12/h2-11,20,22H/b19-11+.
What are the key properties of 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one?
4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one has a molecular weight of 304.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 170524670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).