1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde

C16H14N2O2S — CID 107958363

IUPAC1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
SMILESCCOc1ccc(-n2cc(C=O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C16H14N2O2S/c1-2-20-14-7-5-13(6-8-14)18-10-12(11-19)16(17-18)15-4-3-9-21-15/h3-11H,2H2,1H3
InChIKeyPWHQINLVURZXSA-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde

1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde (PubChem CID 107958363) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
PubChem CID107958363
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
SMILESCCOc1ccc(-n2cc(C=O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C16H14N2O2S/c1-2-20-14-7-5-13(6-8-14)18-10-12(11-19)16(17-18)15-4-3-9-21-15/h3-11H,2H2,1H3
InChIKeyPWHQINLVURZXSA-UHFFFAOYSA-N
XLogP3.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.81
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

1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
CID 38997103
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
CID 79204445
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 33256285
methyl 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetate
CID 121213555
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269155
2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile
CID 121213551
3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 114798080
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
3-(2-methoxyethyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4319338
(5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6271032

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde (CID 107958363) is 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde is CCOc1ccc(-n2cc(C=O)c(-c3cccs3)n2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The InChIKey is PWHQINLVURZXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-20-14-7-5-13(6-8-14)18-10-12(11-19)16(17-18)15-4-3-9-21-15/h3-11H,2H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde has a molecular weight of 298.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 107958363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).