N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide

C28H28N4O2 — CID 58209779

IUPACN-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide
SMILESCn1nc(/C(=N/NC(=O)c2ccccc2)c2ccccc2)c(O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H28N4O2/c1-28(2,3)22-17-15-20(16-18-22)25-26(33)24(31-32(25)4)23(19-11-7-5-8-12-19)29-30-27(34)21-13-9-6-10-14-21/h5-18,33H,1-4H3,(H,30,34)/b29-23+
InChIKeyNCUKJWNIVZPJQA-BYNJWEBRSA-N
MW452.56 g/mol
LogP5.27
Rot. Bonds5

About N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide

N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide (PubChem CID 58209779) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide
PubChem CID58209779
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide
SMILESCn1nc(/C(=N/NC(=O)c2ccccc2)c2ccccc2)c(O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H28N4O2/c1-28(2,3)22-17-15-20(16-18-22)25-26(33)24(31-32(25)4)23(19-11-7-5-8-12-19)29-30-27(34)21-13-9-6-10-14-21/h5-18,33H,1-4H3,(H,30,34)/b29-23+
InChIKeyNCUKJWNIVZPJQA-BYNJWEBRSA-N
XLogP5.27
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
CID 88965808
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
CID 87892258
methyl 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-hydroxybenzoate
CID 87249615
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136617919
4-tert-butyl-N-[4-[[1-(4-phenylphenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3370740
2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
CID 76597848
4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 87249869
methyl 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-chlorobenzoate
CID 87249864

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide?
The IUPAC name of N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide (CID 58209779) is N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide is Cn1nc(/C(=N/NC(=O)c2ccccc2)c2ccccc2)c(O)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide?
The InChIKey is NCUKJWNIVZPJQA-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-28(2,3)22-17-15-20(16-18-22)25-26(33)24(31-32(25)4)23(19-11-7-5-8-12-19)29-30-27(34)21-13-9-6-10-14-21/h5-18,33H,1-4H3,(H,30,34)/b29-23+.
What are the key properties of N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide?
N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide has a molecular weight of 452.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide is sourced from PubChem (CID 58209779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).