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

C25H27F2N5O3 — CID 24765801

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

[2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 24765801) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 24765801
• Molecular Formula: C25H27F2N5O3
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.21
• IUPAC Name: [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)CC(OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C25H27F2N5O3/c1-25(2)21-19(22(30-29-21)28-23(33)16-7-11-18(27)12-8-16)13-32(25)24(34)35-20(14-31(3)4)15-5-9-17(26)10-6-15/h5-12,20H,13-14H2,1-4H3,(H2,28,29,30,33)
• InChIKey: LGCBWNLBLJSNDD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 24765801) is [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

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

The canonical SMILES for [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)CC(OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccc(F)cc1.

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

The InChIKey is LGCBWNLBLJSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-25(2)21-19(22(30-29-21)28-23(33)16-7-11-18(27)12-8-16)13-32(25)24(34)35-20(14-31(3)4)15-5-9-17(26)10-6-15/h5-12,20H,13-14H2,1-4H3,(H2,28,29,30,33).

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

[2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-1-(4-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24765801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).