3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

C18H16N2O3 — CID 693094

IUPAC3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1OC
InChIInChI=1S/C18H16N2O3/c1-22-16-9-8-13(10-17(16)23-2)18-14(12-21)11-20(19-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyUHVFLZPBHQXIDJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.37
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 693094) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID693094
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1OC
InChIInChI=1S/C18H16N2O3/c1-22-16-9-8-13(10-17(16)23-2)18-14(12-21)11-20(19-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyUHVFLZPBHQXIDJ-UHFFFAOYSA-N
XLogP3.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 776333
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
[1-(4-Methylphenyl)pyrazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145981683

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 693094) is 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is UHVFLZPBHQXIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-16-9-8-13(10-17(16)23-2)18-14(12-21)11-20(19-18)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 308.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 693094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).