4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde

C21H20N2O2S — CID 90096217

About 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde

4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde (PubChem CID 90096217) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde
• PubChem CID: 90096217
• Molecular Formula: C21H20N2O2S
• Molecular Weight: 364.47 g/mol
• Exact Mass: 364.12
• IUPAC Name: 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde
• SMILES: Cn1nc(-c2cc3c(s2)CCC3)c(-c2ccc3c(c2)CCCO3)c1C=O
• InChI: InChI=1S/C21H20N2O2S/c1-23-16(12-24)20(15-7-8-17-13(10-15)5-3-9-25-17)21(22-23)19-11-14-4-2-6-18(14)26-19/h7-8,10-12H,2-6,9H2,1H3
• InChIKey: OOKYEVYJWBURQX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.47
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde?

The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde (CID 90096217) is 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde.

What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde?

The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde is Cn1nc(-c2cc3c(s2)CCC3)c(-c2ccc3c(c2)CCCO3)c1C=O.

What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde?

The InChIKey is OOKYEVYJWBURQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-23-16(12-24)20(15-7-8-17-13(10-15)5-3-9-25-17)21(22-23)19-11-14-4-2-6-18(14)26-19/h7-8,10-12H,2-6,9H2,1H3.

What are the key properties of 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde?

4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde has a molecular weight of 364.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 90096217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).