5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

C18H15BrN2O3 — CID 87404898

IUPAC5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1cccc(-c2nn(-c3ccccc3)c(Br)c2C=O)c1OC
InChIInChI=1S/C18H15BrN2O3/c1-23-15-10-6-9-13(17(15)24-2)16-14(11-22)18(19)21(20-16)12-7-4-3-5-8-12/h3-11H,1-2H3
InChIKeyXCGIPGGEMQHHQQ-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.13
Rot. Bonds5

About 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 87404898) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID87404898
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1cccc(-c2nn(-c3ccccc3)c(Br)c2C=O)c1OC
InChIInChI=1S/C18H15BrN2O3/c1-23-15-10-6-9-13(17(15)24-2)16-14(11-22)18(19)21(20-16)12-7-4-3-5-8-12/h3-11H,1-2H3
InChIKeyXCGIPGGEMQHHQQ-UHFFFAOYSA-N
XLogP4.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 87404898) is 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is COc1cccc(-c2nn(-c3ccccc3)c(Br)c2C=O)c1OC.
What is the InChIKey of 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is XCGIPGGEMQHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-23-15-10-6-9-13(17(15)24-2)16-14(11-22)18(19)21(20-16)12-7-4-3-5-8-12/h3-11H,1-2H3.
What are the key properties of 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 387.23 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87404898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).