1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde

C13H12BrClN2O — CID 63276748

IUPAC1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(Cc2ccccc2Br)c(Cl)c1C=O
InChIInChI=1S/C13H12BrClN2O/c1-2-12-10(8-18)13(15)17(16-12)7-9-5-3-4-6-11(9)14/h3-6,8H,2,7H2,1H3
InChIKeyIMGWXTNIEKMJOH-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.72
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde

1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde (PubChem CID 63276748) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde
PubChem CID63276748
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(Cc2ccccc2Br)c(Cl)c1C=O
InChIInChI=1S/C13H12BrClN2O/c1-2-12-10(8-18)13(15)17(16-12)7-9-5-3-4-6-11(9)14/h3-6,8H,2,7H2,1H3
InChIKeyIMGWXTNIEKMJOH-UHFFFAOYSA-N
XLogP3.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
CID 63276706
1-[(2-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 63276747
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509
1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
CID 66015913
[1-[(2-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82696869
5-chloro-1-[(2-chlorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
CID 63276363
5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
CID 55170656
5-chloro-1-[(3-chlorophenyl)methyl]-3-propylpyrazole-4-carbaldehyde
CID 63278953
1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
CID 63276615
1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde
CID 82696887
5-chloro-1-(4-chlorophenyl)-3-ethylpyrazole-4-carbaldehyde
CID 43145573
5-chloro-3-ethyl-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43543114

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde (CID 63276748) is 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde is CCc1nn(Cc2ccccc2Br)c(Cl)c1C=O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde?
The InChIKey is IMGWXTNIEKMJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-2-12-10(8-18)13(15)17(16-12)7-9-5-3-4-6-11(9)14/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde?
1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde has a molecular weight of 327.61 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).