[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C23H33N5O3 — CID 24765998

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C23H33N5O3/c1-22(2,3)20(29)24-19-16-13-28(23(4,5)18(16)25-26-19)21(30)31-17(14-27(6)7)15-11-9-8-10-12-15/h8-12,17H,13-14H2,1-7H3,(H2,24,25,26,29)/t17-/m1/s1
InChIKeyXVBWTZHNQZHFHR-QGZVFWFLSA-N
MW427.55 g/mol
LogP3.88
Rot. Bonds5

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 24765998) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID24765998
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C23H33N5O3/c1-22(2,3)20(29)24-19-16-13-28(23(4,5)18(16)25-26-19)21(30)31-17(14-27(6)7)15-11-9-8-10-12-15/h8-12,17H,13-14H2,1-7H3,(H2,24,25,26,29)/t17-/m1/s1
InChIKeyXVBWTZHNQZHFHR-QGZVFWFLSA-N
XLogP3.88
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 24765998) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is XVBWTZHNQZHFHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-22(2,3)20(29)24-19-16-13-28(23(4,5)18(16)25-26-19)21(30)31-17(14-27(6)7)15-11-9-8-10-12-15/h8-12,17H,13-14H2,1-7H3,(H2,24,25,26,29)/t17-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(2,2-dimethylpropanoylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24765998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).