(E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H21N3O2S — CID 131645775

About (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 131645775) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 131645775
• Molecular Formula: C17H21N3O2S
• Molecular Weight: 331.44 g/mol
• Exact Mass: 331.14
• IUPAC Name: (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: CCOCC1c2c(cnn2C)CCN1C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-3-22-12-15-17-13(11-18-19(17)2)8-9-20(15)16(21)7-6-14-5-4-10-23-14/h4-7,10-11,15H,3,8-9,12H2,1-2H3/b7-6+
• InChIKey: BBISIPLZHGBEKA-VOTSOKGWSA-N
• XLogP: 2.66
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 131645775) is (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is CCOCC1c2c(cnn2C)CCN1C(=O)/C=C/c1cccs1.

What is the InChIKey of (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is BBISIPLZHGBEKA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-22-12-15-17-13(11-18-19(17)2)8-9-20(15)16(21)7-6-14-5-4-10-23-14/h4-7,10-11,15H,3,8-9,12H2,1-2H3/b7-6+.

What are the key properties of (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?

(E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 331.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 131645775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).