N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide

C20H20N4O2 — CID 136508317

IUPACN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nn2C)cc(C)c1O
InChIInChI=1S/C20H20N4O2/c1-13-9-15(10-14(2)19(13)25)12-21-22-20(26)18-11-17(23-24(18)3)16-7-5-4-6-8-16/h4-12,25H,1-3H3,(H,22,26)/b21-12+
InChIKeyZJHABTRHCDBKRP-CIAFOILYSA-N
MW348.41 g/mol
LogP3.17
Rot. Bonds4

About N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide

N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 136508317) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID136508317
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nn2C)cc(C)c1O
InChIInChI=1S/C20H20N4O2/c1-13-9-15(10-14(2)19(13)25)12-21-22-20(26)18-11-17(23-24(18)3)16-7-5-4-6-8-16/h4-12,25H,1-3H3,(H,22,26)/b21-12+
InChIKeyZJHABTRHCDBKRP-CIAFOILYSA-N
XLogP3.17
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-ethyl-2-hydroxyphenyl)-N-(pyridin-3-yl)-1H-pyrazole-3-carboxamide
CID 1856804
5-(2-hydroxy-5-methylphenyl)-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1939904
(5E)-5-(3,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-N-pyridin-3-yl-1,2-dihydropyrazole-3-carboxamide
CID 1974306
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide
CID 6890491
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-1-methyl-1H-pyrazole-5-carbohydrazide
CID 135550918
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951785
1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951786
N-benzyl-5-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 1845769
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 1854674
(5E)-N-benzyl-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1858274
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(2-hydroxy-5-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1872993
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 136508317) is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide is Cc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nn2C)cc(C)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is ZJHABTRHCDBKRP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-9-15(10-14(2)19(13)25)12-21-22-20(26)18-11-17(23-24(18)3)16-7-5-4-6-8-16/h4-12,25H,1-3H3,(H,22,26)/b21-12+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 136508317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).