1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C17H28N4O2 — CID 128989764

IUPAC1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C17H28N4O2/c1-19-11-14(10-18-19)5-6-17(22)21-13-16(23-2)9-15(21)12-20-7-3-4-8-20/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyOZGPZBIVLXMSLS-HOTGVXAUSA-N
MW320.44 g/mol
LogP1.06
Rot. Bonds6

About 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 128989764) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID128989764
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C17H28N4O2/c1-19-11-14(10-18-19)5-6-17(22)21-13-16(23-2)9-15(21)12-20-7-3-4-8-20/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyOZGPZBIVLXMSLS-HOTGVXAUSA-N
XLogP1.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 128989723
5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 126839402
[6-[(dimethylamino)methyl]-3-pyridinyl]-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 128989463
(4-aminopyrimidin-5-yl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 128989672
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 128989784
3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
CID 128984820
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95766711
[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1,6-naphthyridin-4-yl)methanone
CID 128989461
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 154740365
1-[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 98756563
1-cycloheptyl-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007553
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 128989764) is 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCc2cnn(C)c2)C1.
What is the InChIKey of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is OZGPZBIVLXMSLS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-19-11-14(10-18-19)5-6-17(22)21-13-16(23-2)9-15(21)12-20-7-3-4-8-20/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 128989764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).