N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H22FN3O3 — CID 87042710

About N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 87042710) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 87042710
• Molecular Formula: C22H22FN3O3
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.16
• IUPAC Name: N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22FN3O3/c1-26(22(27)16-7-8-20-21(13-16)29-11-10-28-20)9-3-6-18-14-19(25-24-18)15-4-2-5-17(23)12-15/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,25)
• InChIKey: YJAHNRZCSITCNG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 87042710) is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is YJAHNRZCSITCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-26(22(27)16-7-8-20-21(13-16)29-11-10-28-20)9-3-6-18-14-19(25-24-18)15-4-2-5-17(23)12-15/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,25).

What are the key properties of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 87042710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).