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

C21H24F3N3O4S — CID 155834758

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

(E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155834758) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155834758
• Molecular Formula: C21H24F3N3O4S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.14
• IUPAC Name: (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1ncc2c1C(COCC1CC1)N(C(=O)/C=C/c1cccs1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O2S.C2HF3O2/c1-21-19-15(11-20-21)8-9-22(17(19)13-24-12-14-4-5-14)18(23)7-6-16-3-2-10-25-16;3-2(4,5)1(6)7/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3;(H,6,7)/b7-6+
• InChIKey: YMNVKDPZXZNGGV-UHDJGPCESA-N
• XLogP: 3.68
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 155834758) is (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is Cn1ncc2c1C(COCC1CC1)N(C(=O)/C=C/c1cccs1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is YMNVKDPZXZNGGV-UHDJGPCESA-N. The full InChI is InChI=1S/C19H23N3O2S.C2HF3O2/c1-21-19-15(11-20-21)8-9-22(17(19)13-24-12-14-4-5-14)18(23)7-6-16-3-2-10-25-16;3-2(4,5)1(6)7/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3;(H,6,7)/b7-6+;.

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

(E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).