1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide

C28H28N4O2 — CID 135936990

IUPAC1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C28H28N4O2/c1-28(2,3)23-15-13-20(14-16-23)19-32-25(17-24(31-32)21-9-5-4-6-10-21)27(34)30-29-18-22-11-7-8-12-26(22)33/h4-18,33H,19H2,1-3H3,(H,30,34)/b29-18+
InChIKeyIWIHLUDBGMPGAG-RDRPBHBLSA-N
MW452.56 g/mol
LogP5.37
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide (PubChem CID 135936990) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
PubChem CID135936990
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C28H28N4O2/c1-28(2,3)23-15-13-20(14-16-23)19-32-25(17-24(31-32)21-9-5-4-6-10-21)27(34)30-29-18-22-11-7-8-12-26(22)33/h4-18,33H,19H2,1-3H3,(H,30,34)/b29-18+
InChIKeyIWIHLUDBGMPGAG-RDRPBHBLSA-N
XLogP5.37
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide (CID 135936990) is 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide is CC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)N/N=C/c2ccccc2O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
The InChIKey is IWIHLUDBGMPGAG-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-28(2,3)23-15-13-20(14-16-23)19-32-25(17-24(31-32)21-9-5-4-6-10-21)27(34)30-29-18-22-11-7-8-12-26(22)33/h4-18,33H,19H2,1-3H3,(H,30,34)/b29-18+.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 135936990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).