1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde

C15H14N2OS2 — CID 81473887

IUPAC1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2cc3sccc3s2)n1
InChIInChI=1S/C15H14N2OS2/c1-9(10-2-3-10)17-7-11(8-18)15(16-17)14-6-13-12(20-14)4-5-19-13/h4-10H,2-3H2,1H3
InChIKeyQBPBUHBHIHDFAD-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.61
Rot. Bonds4

About 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde

1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde (PubChem CID 81473887) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde
PubChem CID81473887
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2cc3sccc3s2)n1
InChIInChI=1S/C15H14N2OS2/c1-9(10-2-3-10)17-7-11(8-18)15(16-17)14-6-13-12(20-14)4-5-19-13/h4-10H,2-3H2,1H3
InChIKeyQBPBUHBHIHDFAD-UHFFFAOYSA-N
XLogP4.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.61
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 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde (CID 81473887) is 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde is CC(C1CC1)n1cc(C=O)c(-c2cc3sccc3s2)n1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde?
The InChIKey is QBPBUHBHIHDFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-9(10-2-3-10)17-7-11(8-18)15(16-17)14-6-13-12(20-14)4-5-19-13/h4-10H,2-3H2,1H3.
What are the key properties of 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde has a molecular weight of 302.42 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 81473887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).