1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde

C18H15ClN2O2 — CID 155010587

IUPAC1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
SMILESCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1
InChIInChI=1S/C18H15ClN2O2/c1-2-23-17-9-3-13(4-10-17)18-14(12-22)11-21(20-18)16-7-5-15(19)6-8-16/h3-12H,2H2,1H3
InChIKeySNMVTVCRDJHJIH-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.40
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 155010587) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID155010587
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
SMILESCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1
InChIInChI=1S/C18H15ClN2O2/c1-2-23-17-9-3-13(4-10-17)18-14(12-22)11-21(20-18)16-7-5-15(19)6-8-16/h3-12H,2H2,1H3
InChIKeySNMVTVCRDJHJIH-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde (CID 155010587) is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde is CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is SNMVTVCRDJHJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-2-23-17-9-3-13(4-10-17)18-14(12-22)11-21(20-18)16-7-5-15(19)6-8-16/h3-12H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde?
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 326.78 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 155010587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).