4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde

C21H18N2O2S — CID 2891826

IUPAC4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3
InChIKeyMZDSEIRRZDSIKG-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.92
Rot. Bonds5

About 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde

4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde (PubChem CID 2891826) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde
PubChem CID2891826
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3
InChIKeyMZDSEIRRZDSIKG-UHFFFAOYSA-N
XLogP4.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde?
The IUPAC name of 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde (CID 2891826) is 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde is COc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde?
The InChIKey is MZDSEIRRZDSIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde?
4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde has a molecular weight of 362.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzaldehyde is sourced from PubChem (CID 2891826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).