2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide

C23H25N3O4 — CID 156622031

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide

2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide (PubChem CID 156622031) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
• PubChem CID: 156622031
• Molecular Formula: C23H25N3O4
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
• SMILES: Cc1n[nH]c(C)c1C(C[C@@H]1COc2ccc(OCc3ccccc3)cc2O1)C(N)=O
• InChI: InChI=1S/C23H25N3O4/c1-14-22(15(2)26-25-14)19(23(24)27)10-18-13-29-20-9-8-17(11-21(20)30-18)28-12-16-6-4-3-5-7-16/h3-9,11,18-19H,10,12-13H2,1-2H3,(H2,24,27)(H,25,26)/t18-,19?/m1/s1
• InChIKey: NRSOANGVYITDJG-MRTLOADZSA-N
• XLogP: 3.40
• TPSA: 99.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide?

The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide (CID 156622031) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide.

What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide?

The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide is Cc1n[nH]c(C)c1C(C[C@@H]1COc2ccc(OCc3ccccc3)cc2O1)C(N)=O.

What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide?

The InChIKey is NRSOANGVYITDJG-MRTLOADZSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-22(15(2)26-25-14)19(23(24)27)10-18-13-29-20-9-8-17(11-21(20)30-18)28-12-16-6-4-3-5-7-16/h3-9,11,18-19H,10,12-13H2,1-2H3,(H2,24,27)(H,25,26)/t18-,19?/m1/s1.

What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide?

2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide has a molecular weight of 407.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide is sourced from PubChem (CID 156622031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).