N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide

C22H19FN4O4 — CID 46452896

About N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide (PubChem CID 46452896) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
• PubChem CID: 46452896
• Molecular Formula: C22H19FN4O4
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.14
• IUPAC Name: N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
• SMILES: O=C(NNC(=O)C1COc2ccccc2O1)c1nn(-c2ccccc2F)c2c1CCC2
• InChI: InChI=1S/C22H19FN4O4/c23-14-7-1-2-8-16(14)27-15-9-5-6-13(15)20(26-27)22(29)25-24-21(28)19-12-30-17-10-3-4-11-18(17)31-19/h1-4,7-8,10-11,19H,5-6,9,12H2,(H,24,28)(H,25,29)
• InChIKey: PJRMOTIUPWHPFF-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide (CID 46452896) is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide.

What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1nn(-c2ccccc2F)c2c1CCC2.

What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

The InChIKey is PJRMOTIUPWHPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-14-7-1-2-8-16(14)27-15-9-5-6-13(15)20(26-27)22(29)25-24-21(28)19-12-30-17-10-3-4-11-18(17)31-19/h1-4,7-8,10-11,19H,5-6,9,12H2,(H,24,28)(H,25,29).

What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide has a molecular weight of 422.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide is sourced from PubChem (CID 46452896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).