[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C23H30F3N5O3 — CID 76555285

IUPAC[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)CC(OC(=O)N1Cc2c(NC(=O)C(C)(C)C(F)(F)F)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C23H30F3N5O3/c1-21(2,23(24,25)26)19(32)27-18-15-12-31(22(3,4)17(15)28-29-18)20(33)34-16(13-30(5)6)14-10-8-7-9-11-14/h7-11,16H,12-13H2,1-6H3,(H2,27,28,29,32)
InChIKeyNVGVXGWSXFIODS-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.43
Rot. Bonds6

About [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 76555285) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID76555285
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Name[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)CC(OC(=O)N1Cc2c(NC(=O)C(C)(C)C(F)(F)F)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C23H30F3N5O3/c1-21(2,23(24,25)26)19(32)27-18-15-12-31(22(3,4)17(15)28-29-18)20(33)34-16(13-30(5)6)14-10-8-7-9-11-14/h7-11,16H,12-13H2,1-6H3,(H2,27,28,29,32)
InChIKeyNVGVXGWSXFIODS-UHFFFAOYSA-N
XLogP4.43
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 76555285) is [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)CC(OC(=O)N1Cc2c(NC(=O)C(C)(C)C(F)(F)F)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is NVGVXGWSXFIODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-21(2,23(24,25)26)19(32)27-18-15-12-31(22(3,4)17(15)28-29-18)20(33)34-16(13-30(5)6)14-10-8-7-9-11-14/h7-11,16H,12-13H2,1-6H3,(H2,27,28,29,32).
What are the key properties of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 481.52 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-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 76555285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).