(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one

C20H26N4O2 — CID 167796218

IUPAC(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one
SMILESCO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)/C=C(\C)c2ccccc2C)C1
InChIInChI=1S/C20H26N4O2/c1-14-6-4-5-7-18(14)15(2)10-20(25)24-13-17(26-3)11-16(24)12-23-9-8-19(21)22-23/h4-10,16-17H,11-13H2,1-3H3,(H2,21,22)/b15-10+/t16-,17-/m0/s1
InChIKeyOSAVURACFPMLRP-DAPLNWGVSA-N
MW354.45 g/mol
LogP2.49
Rot. Bonds5

About (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one

(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one (PubChem CID 167796218) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one
PubChem CID167796218
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one
SMILESCO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)/C=C(\C)c2ccccc2C)C1
InChIInChI=1S/C20H26N4O2/c1-14-6-4-5-7-18(14)15(2)10-20(25)24-13-17(26-3)11-16(24)12-23-9-8-19(21)22-23/h4-10,16-17H,11-13H2,1-3H3,(H2,21,22)/b15-10+/t16-,17-/m0/s1
InChIKeyOSAVURACFPMLRP-DAPLNWGVSA-N
XLogP2.49
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 167864214
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,3-dihydro-1H-inden-4-yl)methanone
CID 154786293
1-[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-fluoro-3-methylbut-2-en-1-one
CID 167893486
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 154783729
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 167924687
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
CID 154767993
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(3-methoxy-5-methyl-2-pyridinyl)methanone
CID 154786448
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-[6-(cyclopropylamino)-3-pyridinyl]methanone
CID 154788241
1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 167750094
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 154768003
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,3-dihydro-1H-indol-5-yl)methanone
CID 154767975
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 154788739

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one (CID 167796218) is (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one is CO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)/C=C(\C)c2ccccc2C)C1.
What is the InChIKey of (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one?
The InChIKey is OSAVURACFPMLRP-DAPLNWGVSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-6-4-5-7-18(14)15(2)10-20(25)24-13-17(26-3)11-16(24)12-23-9-8-19(21)22-23/h4-10,16-17H,11-13H2,1-3H3,(H2,21,22)/b15-10+/t16-,17-/m0/s1.
What are the key properties of (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one?
(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 167796218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).