[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C19H24FN5O3 — CID 143492498

About [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 143492498) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 143492498
• Molecular Formula: C19H24FN5O3
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.19
• IUPAC Name: [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)CC(OC(=O)N1Cc2c(NC=O)n[nH]c2C1(C)C)c1cccc(F)c1
• InChI: InChI=1S/C19H24FN5O3/c1-19(2)16-14(17(21-11-26)23-22-16)9-25(19)18(27)28-15(10-24(3)4)12-6-5-7-13(20)8-12/h5-8,11,15H,9-10H2,1-4H3,(H2,21,22,23,26)
• InChIKey: MTCKMTVUPRTASQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 143492498) is [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

What is the SMILES notation for [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The canonical SMILES for [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)CC(OC(=O)N1Cc2c(NC=O)n[nH]c2C1(C)C)c1cccc(F)c1.

What is the InChIKey of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The InChIKey is MTCKMTVUPRTASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-19(2)16-14(17(21-11-26)23-22-16)9-25(19)18(27)28-15(10-24(3)4)12-6-5-7-13(20)8-12/h5-8,11,15H,9-10H2,1-4H3,(H2,21,22,23,26).

What are the key properties of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 143492498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).