(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C20H24N4O2S — CID 29150250

About (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 29150250) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 29150250
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: Cn1cc(/C=C/C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCCC3)s2)cn1
• InChI: InChI=1S/C20H24N4O2S/c1-22-14-15(13-21-22)6-9-19(25)24-12-4-5-16(24)17-7-8-18(27-17)20(26)23-10-2-3-11-23/h6-9,13-14,16H,2-5,10-12H2,1H3/b9-6+/t16-/m0/s1
• InChIKey: WESQICAKRLIRBB-FSNWXROXSA-N
• XLogP: 3.09
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.09
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)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 29150250) is (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is Cn1cc(/C=C/C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCCC3)s2)cn1.

What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WESQICAKRLIRBB-FSNWXROXSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-22-14-15(13-21-22)6-9-19(25)24-12-4-5-16(24)17-7-8-18(27-17)20(26)23-10-2-3-11-23/h6-9,13-14,16H,2-5,10-12H2,1H3/b9-6+/t16-/m0/s1.

What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?

(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 384.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 29150250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).