(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C20H25N3O2S — CID 131690017

About (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 131690017) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 131690017
• Molecular Formula: C20H25N3O2S
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.17
• IUPAC Name: (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: Cn1cc(C[C@H]2[C@H](OCC3CC3)CCN2C(=O)/C=C/c2cccs2)cn1
• InChI: InChI=1S/C20H25N3O2S/c1-22-13-16(12-21-22)11-18-19(25-14-15-4-5-15)8-9-23(18)20(24)7-6-17-3-2-10-26-17/h2-3,6-7,10,12-13,15,18-19H,4-5,8-9,11,14H2,1H3/b7-6+/t18-,19+/m0/s1
• InChIKey: BKZFREGSXZUHHN-HMTUNPETSA-N
• XLogP: 3.13
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	3.13
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-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 131690017) is (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cn1cc(C[C@H]2[C@H](OCC3CC3)CCN2C(=O)/C=C/c2cccs2)cn1.

What is the InChIKey of (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is BKZFREGSXZUHHN-HMTUNPETSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-22-13-16(12-21-22)11-18-19(25-14-15-4-5-15)8-9-23(18)20(24)7-6-17-3-2-10-26-17/h2-3,6-7,10,12-13,15,18-19H,4-5,8-9,11,14H2,1H3/b7-6+/t18-,19+/m0/s1.

What are the key properties of (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 371.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 131690017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).