2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol

C24H29N3O — CID 2742051

IUPAC2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(/N=C/c3ccccc3O)cc2)n1
InChIInChI=1S/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3/b25-16+
InChIKeyOORYAJPEWOEINB-PCLIKHOPSA-N
MW375.52 g/mol
LogP5.92
Rot. Bonds3

About 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol

2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol (PubChem CID 2742051) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol
PubChem CID2742051
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(/N=C/c3ccccc3O)cc2)n1
InChIInChI=1S/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3/b25-16+
InChIKeyOORYAJPEWOEINB-PCLIKHOPSA-N
XLogP5.92
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Propyl pyrazole triol
CID 5040063
2-(3,5-Dimethyl-1-phenylpyrazol-4-yl)phenol
CID 832558
4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]benzenol
CID 1478286
4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol
CID 155548288
2-(1-benzyl-3-phenyl-1H-pyrazol-5-yl)phenol
CID 2380220
Phenol, 4,4',4''-(4-ethyl-1H-pyrazole-1,3,5-triyl)tris-
CID 135484591
4-Methyl-6-(2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)cyclohexa-2,4-dien-1-one
CID 353508
4-[(5-Methyl-2,4-diphenyl-2H-pyrazol-3-ylimino)-methyl]-phenol
CID 135464676
2-(5-Methyl-1-phenyl-pyrazol-3-yl)phenol
CID 135465497
Estrogen receptor-agonist-1
CID 135494350
1-Phenyl-3,5-bis(4-hydroxyphenyl)-4-ethyl-1H-pyrazole
CID 135515457
4-[3-(4-Hydroxyphenyl)-1-phenylpyrazol-5-yl]phenol
CID 136099147

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol (CID 2742051) is 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol is CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(/N=C/c3ccccc3O)cc2)n1.
What is the InChIKey of 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol?
The InChIKey is OORYAJPEWOEINB-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3/b25-16+.
What are the key properties of 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol?
2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol has a molecular weight of 375.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 2742051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).