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

C28H27ClN4O2 — CID 135951787

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C28H27ClN4O2/c1-28(2,3)22-12-8-19(9-13-22)18-33-25(16-24(32-33)20-10-14-23(29)15-11-20)27(35)31-30-17-21-6-4-5-7-26(21)34/h4-17,34H,18H2,1-3H3,(H,31,35)/b30-17+
InChIKeyJGZQWVDBFWRPIT-OCSSWDANSA-N
MW487.00 g/mol
LogP6.02
Rot. Bonds6

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

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 135951787) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID135951787
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C28H27ClN4O2/c1-28(2,3)22-12-8-19(9-13-22)18-33-25(16-24(32-33)20-10-14-23(29)15-11-20)27(35)31-30-17-21-6-4-5-7-26(21)34/h4-17,34H,18H2,1-3H3,(H,31,35)/b30-17+
InChIKeyJGZQWVDBFWRPIT-OCSSWDANSA-N
XLogP6.02
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.02
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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Related Compounds

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
3-tert-butyl-N'-[(E)-(2-hydroxyphenyl)methylidene]-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135497985
1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 135896325
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135936990
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951776
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951778
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
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 136126502
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 136126542
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide
CID 135986074

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide (CID 135951787) is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide is CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)N/N=C/c2ccccc2O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is JGZQWVDBFWRPIT-OCSSWDANSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-28(2,3)22-12-8-19(9-13-22)18-33-25(16-24(32-33)20-10-14-23(29)15-11-20)27(35)31-30-17-21-6-4-5-7-26(21)34/h4-17,34H,18H2,1-3H3,(H,31,35)/b30-17+.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 6.02, 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]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 135951787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).