3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

C21H22N4O2 — CID 135498037

IUPAC3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-21(2,3)19-13-18(25(24-19)16-7-5-4-6-8-16)20(27)23-22-14-15-9-11-17(26)12-10-15/h4-14,26H,1-3H3,(H,23,27)/b22-14+
InChIKeyQBLFCHYNSXJTIQ-HYARGMPZSA-N
MW362.43 g/mol
LogP3.64
Rot. Bonds4

About 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (PubChem CID 135498037) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
PubChem CID135498037
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-21(2,3)19-13-18(25(24-19)16-7-5-4-6-8-16)20(27)23-22-14-15-9-11-17(26)12-10-15/h4-14,26H,1-3H3,(H,23,27)/b22-14+
InChIKeyQBLFCHYNSXJTIQ-HYARGMPZSA-N
XLogP3.64
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.64
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

N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide
CID 6890491
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951785
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
5-(4-Methoxy-phenyl)-2-phenyl-2H-pyrazole-3-carboxylic acid hydrazide
CID 2387114
3-tert-butyl-N'-[(E)-(2-hydroxyphenyl)methylidene]-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135497985
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135936990
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951788
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951791
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-hydroxybenzohydrazide
CID 6890194
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-3,5-dihydroxybenzohydrazide
CID 17126791
N'-(4-Hydroxybenzylidene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135659464
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 6906088

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (CID 135498037) is 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The InChIKey is QBLFCHYNSXJTIQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(2,3)19-13-18(25(24-19)16-7-5-4-6-8-16)20(27)23-22-14-15-9-11-17(26)12-10-15/h4-14,26H,1-3H3,(H,23,27)/b22-14+.
What are the key properties of 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 135498037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).