[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H21N3O5 — CID 9406845

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406845) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 9406845
• Molecular Formula: C19H21N3O5
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.15
• IUPAC Name: [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H21N3O5/c23-18(21-17-9-10-20-22(17)13-5-1-2-6-13)12-26-19(24)16-11-25-14-7-3-4-8-15(14)27-16/h3-4,7-10,13,16H,1-2,5-6,11-12H2,(H,21,23)/t16-/m0/s1
• InChIKey: FMPQUGYOODNWRM-INIZCTEOSA-N
• XLogP: 2.32
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406845) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccnn1C1CCCC1.

What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is FMPQUGYOODNWRM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-18(21-17-9-10-20-22(17)13-5-1-2-6-13)12-26-19(24)16-11-25-14-7-3-4-8-15(14)27-16/h3-4,7-10,13,16H,1-2,5-6,11-12H2,(H,21,23)/t16-/m0/s1.

What are the key properties of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).