2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile

C19H16N4O2 — CID 170525130

IUPAC2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile
SMILESCc1ccc(-n2[nH]c(C#N)c(/C=N/c3ccccc3O)c2=O)c(C)c1
InChIInChI=1S/C19H16N4O2/c1-12-7-8-17(13(2)9-12)23-19(25)14(16(10-20)22-23)11-21-15-5-3-4-6-18(15)24/h3-9,11,22,24H,1-2H3/b21-11+
InChIKeyLVQPILKJEMXVDC-SRZZPIQSSA-N
MW332.36 g/mol
LogP3.11
Rot. Bonds3

About 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile

2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile (PubChem CID 170525130) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile
PubChem CID170525130
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile
SMILESCc1ccc(-n2[nH]c(C#N)c(/C=N/c3ccccc3O)c2=O)c(C)c1
InChIInChI=1S/C19H16N4O2/c1-12-7-8-17(13(2)9-12)23-19(25)14(16(10-20)22-23)11-21-15-5-3-4-6-18(15)24/h3-9,11,22,24H,1-2H3/b21-11+
InChIKeyLVQPILKJEMXVDC-SRZZPIQSSA-N
XLogP3.11
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4193020
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057
2-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1095590
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135984283
2-(2-cyclohexylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 170525055
2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070669
5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 1107257
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805
5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135668915
4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
CID 170524670
6-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 135716578

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile (CID 170525130) is 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile is Cc1ccc(-n2[nH]c(C#N)c(/C=N/c3ccccc3O)c2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile?
The InChIKey is LVQPILKJEMXVDC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12-7-8-17(13(2)9-12)23-19(25)14(16(10-20)22-23)11-21-15-5-3-4-6-18(15)24/h3-9,11,22,24H,1-2H3/b21-11+.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile?
2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 170525130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).