[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate

C23H23BrN4O3 — CID 19661532

IUPAC[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
SMILESC/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1ccc(OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H23BrN4O3/c1-14-6-5-7-19(12-14)23(30)31-20-10-8-18(9-11-20)15(2)25-26-21(29)13-28-17(4)22(24)16(3)27-28/h5-12H,13H2,1-4H3,(H,26,29)/b25-15+
InChIKeyUXBOKZMSOSODJT-MFKUBSTISA-N
MW483.37 g/mol
LogP4.33
Rot. Bonds6

About [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate

[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate (PubChem CID 19661532) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
PubChem CID19661532
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
SMILESC/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1ccc(OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H23BrN4O3/c1-14-6-5-7-19(12-14)23(30)31-20-10-8-18(9-11-20)15(2)25-26-21(29)13-28-17(4)22(24)16(3)27-28/h5-12H,13H2,1-4H3,(H,26,29)/b25-15+
InChIKeyUXBOKZMSOSODJT-MFKUBSTISA-N
XLogP4.33
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19659820
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 5153048
[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19658426
[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19658161
[4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4319269
(4-acetylphenyl) 3-methylbenzoate
CID 795319
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(4-propoxyphenyl)ethylideneamino]acetamide
CID 78600372
N,N'-bis[1-(3-methylphenyl)ethylideneamino]hexanediamide
CID 4173231
N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19660892
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
2-(3-methylphenoxy)-N-[1-(4-methylphenyl)ethylideneamino]acetamide
CID 968545
N-[(E)-1-(3-methylphenyl)ethylideneamino]-2-phenoxyacetamide
CID 19685184

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate (CID 19661532) is [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate is C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1ccc(OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The InChIKey is UXBOKZMSOSODJT-MFKUBSTISA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-14-6-5-7-19(12-14)23(30)31-20-10-8-18(9-11-20)15(2)25-26-21(29)13-28-17(4)22(24)16(3)27-28/h5-12H,13H2,1-4H3,(H,26,29)/b25-15+.
What are the key properties of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate has a molecular weight of 483.37 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19661532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).