1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one

C19H26N4O3 — CID 167864214

IUPAC1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)CCOc2ccccc2C)C1
InChIInChI=1S/C19H26N4O3/c1-14-5-3-4-6-17(14)26-10-8-19(24)23-13-16(25-2)11-15(23)12-22-9-7-18(20)21-22/h3-7,9,15-16H,8,10-13H2,1-2H3,(H2,20,21)/t15-,16-/m0/s1
InChIKeyGLWFXVABVYPJED-HOTGVXAUSA-N
MW358.44 g/mol
LogP1.86
Rot. Bonds7

About 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 167864214) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID167864214
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)CCOc2ccccc2C)C1
InChIInChI=1S/C19H26N4O3/c1-14-5-3-4-6-17(14)26-10-8-19(24)23-13-16(25-2)11-15(23)12-22-9-7-18(20)21-22/h3-7,9,15-16H,8,10-13H2,1-2H3,(H2,20,21)/t15-,16-/m0/s1
InChIKeyGLWFXVABVYPJED-HOTGVXAUSA-N
XLogP1.86
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one
CID 167796218
[(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]-(2,3-dihydro-1H-inden-4-yl)methanone
CID 154786293
[(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]-[6-(cyclopropylamino)-3-pyridinyl]methanone
CID 154788241
[(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,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 154788739
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
CID 128984916
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
3-(2-aminophenoxy)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 102955034
ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 21469631

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 167864214) is 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one is CO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)CCOc2ccccc2C)C1.
What is the InChIKey of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is GLWFXVABVYPJED-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14-5-3-4-6-17(14)26-10-8-19(24)23-13-16(25-2)11-15(23)12-22-9-7-18(20)21-22/h3-7,9,15-16H,8,10-13H2,1-2H3,(H2,20,21)/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 358.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 167864214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).