5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C15H18N4O3 — CID 135411687

IUPAC5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n[nH]1
InChIInChI=1S/C15H18N4O3/c1-15(2,3)13-7-11(17-18-13)14(22)19-16-8-9-4-5-10(20)6-12(9)21/h4-8,20-21H,1-3H3,(H,17,18)(H,19,22)/b16-8+
InChIKeyGQRDQHBEISYDSO-LZYBPNLTSA-N
MW302.33 g/mol
LogP1.88
Rot. Bonds3

About 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135411687) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135411687
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n[nH]1
InChIInChI=1S/C15H18N4O3/c1-15(2,3)13-7-11(17-18-13)14(22)19-16-8-9-4-5-10(20)6-12(9)21/h4-8,20-21H,1-3H3,(H,17,18)(H,19,22)/b16-8+
InChIKeyGQRDQHBEISYDSO-LZYBPNLTSA-N
XLogP1.88
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2,4-dihydroxyphenyl)methylidene]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanohydrazide
CID 135457628
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
N'-((1E)-{2-hydroxy-5-[(E)-phenyldiazenyl]phenyl}methylene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135497974
N'-[(Z)-(3,5-DI-Tert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135693595
N'-[(1E)-1-(2,4-dimethoxyphenyl)ethylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5411442
(E)-3-cyclopropyl-N'-(4-hydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135457660
N'-(4-Hydroxybenzylidene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135659464
N'-(2-hydroxybenzylidene)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135446731
N'-[(4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135446740
(E)-3-((1S,3s)-adamantan-1-yl)-N'-(4-hydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135519117
N'-(2-hydroxybenzylidene)-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135446715
N'-(2-hydroxy-4-methylbenzylidene)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135411493

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135411687) is 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is GQRDQHBEISYDSO-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-15(2,3)13-7-11(17-18-13)14(22)19-16-8-9-4-5-10(20)6-12(9)21/h4-8,20-21H,1-3H3,(H,17,18)(H,19,22)/b16-8+.
What are the key properties of 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135411687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).