N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide

C25H23BrN4O3 — CID 171979458

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)cc(Br)c1O
InChIInChI=1S/C25H23BrN4O3/c1-2-33-22-14-17(13-20(26)23(22)31)16-27-29-24(32)21-15-25(30-28-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,30-31H,2,15H2,1H3,(H,29,32)/b27-16+
InChIKeyIIENOEWIMOKNHI-JVWAILMASA-N
MW507.39 g/mol
LogP4.30
Rot. Bonds7

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide (PubChem CID 171979458) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide
PubChem CID171979458
Molecular FormulaC25H23BrN4O3
Molecular Weight507.39 g/mol
Exact Mass506.10
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)cc(Br)c1O
InChIInChI=1S/C25H23BrN4O3/c1-2-33-22-14-17(13-20(26)23(22)31)16-27-29-24(32)21-15-25(30-28-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,30-31H,2,15H2,1H3,(H,29,32)/b27-16+
InChIKeyIIENOEWIMOKNHI-JVWAILMASA-N
XLogP4.30
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136807813
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 137035489
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 3324384
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 136670435
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
5-bromo-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3288788
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 135825107
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3988989

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide (CID 171979458) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide is CCOc1cc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is IIENOEWIMOKNHI-JVWAILMASA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-2-33-22-14-17(13-20(26)23(22)31)16-27-29-24(32)21-15-25(30-28-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,30-31H,2,15H2,1H3,(H,29,32)/b27-16+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 507.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 171979458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).