N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide

C24H28N4O2 — CID 88965808

IUPACN-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
SMILESC/C(=N\NC(=O)c1cccc(C)c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C24H28N4O2/c1-15-8-7-9-18(14-15)23(30)26-25-16(2)20-22(29)21(28(6)27-20)17-10-12-19(13-11-17)24(3,4)5/h7-14,29H,1-6H3,(H,26,30)/b25-16+
InChIKeyPAZMNLQDNHNBCL-PCLIKHOPSA-N
MW404.51 g/mol
LogP4.55
Rot. Bonds4

About N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide

N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide (PubChem CID 88965808) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
PubChem CID88965808
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
SMILESC/C(=N\NC(=O)c1cccc(C)c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C24H28N4O2/c1-15-8-7-9-18(14-15)23(30)26-25-16(2)20-22(29)21(28(6)27-20)17-10-12-19(13-11-17)24(3,4)5/h7-14,29H,1-6H3,(H,26,30)/b25-16+
InChIKeyPAZMNLQDNHNBCL-PCLIKHOPSA-N
XLogP4.55
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.55
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

4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
methyl 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-hydroxybenzoate
CID 87249615
3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
CID 87892258
N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide
CID 58209779
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136617919
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135
3-methyl-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6271545
methyl 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-chlorobenzoate
CID 87249864
4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 59693276
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide?
The IUPAC name of N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide (CID 88965808) is N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide.
What is the SMILES notation for N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide?
The canonical SMILES for N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide is C/C(=N\NC(=O)c1cccc(C)c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide?
The InChIKey is PAZMNLQDNHNBCL-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-15-8-7-9-18(14-15)23(30)26-25-16(2)20-22(29)21(28(6)27-20)17-10-12-19(13-11-17)24(3,4)5/h7-14,29H,1-6H3,(H,26,30)/b25-16+.
What are the key properties of N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide?
N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide is sourced from PubChem (CID 88965808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).