[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C24H22ClN3O5 — CID 55553497

About [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 55553497) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

• Compound Name: [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
• PubChem CID: 55553497
• Molecular Formula: C24H22ClN3O5
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.12
• IUPAC Name: [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
• SMILES: O=C(COC(=O)Cc1cc(Cl)c2c(c1)OCCO2)Nc1cc(C2CC2)nn1-c1ccccc1
• InChI: InChI=1S/C24H22ClN3O5/c25-18-10-15(11-20-24(18)32-9-8-31-20)12-23(30)33-14-22(29)26-21-13-19(16-6-7-16)27-28(21)17-4-2-1-3-5-17/h1-5,10-11,13,16H,6-9,12,14H2,(H,26,29)
• InChIKey: WKPSCWNQLZZEAU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?

The IUPAC name of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 55553497) is [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

What is the SMILES notation for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?

The canonical SMILES for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is O=C(COC(=O)Cc1cc(Cl)c2c(c1)OCCO2)Nc1cc(C2CC2)nn1-c1ccccc1.

What is the InChIKey of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?

The InChIKey is WKPSCWNQLZZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c25-18-10-15(11-20-24(18)32-9-8-31-20)12-23(30)33-14-22(29)26-21-13-19(16-6-7-16)27-28(21)17-4-2-1-3-5-17/h1-5,10-11,13,16H,6-9,12,14H2,(H,26,29).

What are the key properties of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?

[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 467.91 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 55553497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).