4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde

C14H14BrN3O — CID 142965388

IUPAC4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde
SMILESC=C(Nc1n[nH]c(C=O)c1Br)c1ccccc1CC
InChIInChI=1S/C14H14BrN3O/c1-3-10-6-4-5-7-11(10)9(2)16-14-13(15)12(8-19)17-18-14/h4-8H,2-3H2,1H3,(H2,16,17,18)
InChIKeyXWORCLFJEJSCEM-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde

4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde (PubChem CID 142965388) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde
PubChem CID142965388
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde
SMILESC=C(Nc1n[nH]c(C=O)c1Br)c1ccccc1CC
InChIInChI=1S/C14H14BrN3O/c1-3-10-6-4-5-7-11(10)9(2)16-14-13(15)12(8-19)17-18-14/h4-8H,2-3H2,1H3,(H2,16,17,18)
InChIKeyXWORCLFJEJSCEM-UHFFFAOYSA-N
XLogP3.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-[1-(2-ethylphenyl)ethenyl]hexa-1,3-dien-2-amine
CID 134182642
N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965398
1-ethyl-2-pent-1-en-2-ylbenzene
CID 173350978
acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline
CID 142965444
3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one
CID 142965292
1,2-diethylbenzene;formamide
CID 157370947
1-ethyl-2-(3-phenylbuta-1,3-dien-2-yl)benzene
CID 22151876
N-(5-bromo-2-cyanophenyl)-2-ethylbenzamide
CID 104880168
N-(6-bromo-2-methyl-3-pyridinyl)-2-ethylbenzamide
CID 103909504
2-ethylbenzoic acid;tungsten
CID 23518478
1,2-diethylbenzene;2-methylidenepropanedioic acid
CID 174498870
N-(4-bromo-5-methyl-1H-pyrazol-3-yl)-2-chlorobenzamide;N-(2-piperidin-1-ylethyl)formamide
CID 142965353

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde (CID 142965388) is 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde is C=C(Nc1n[nH]c(C=O)c1Br)c1ccccc1CC.
What is the InChIKey of 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde?
The InChIKey is XWORCLFJEJSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-3-10-6-4-5-7-11(10)9(2)16-14-13(15)12(8-19)17-18-14/h4-8H,2-3H2,1H3,(H2,16,17,18).
What are the key properties of 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde?
4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde has a molecular weight of 320.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 142965388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).