[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone

C17H21N3O3 — CID 128984894

IUPAC[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(-n3cc(C)cn3)cc2)C1
InChIInChI=1S/C17H21N3O3/c1-12-8-18-20(9-12)14-5-3-13(4-6-14)17(22)19-10-16(23-2)7-15(19)11-21/h3-6,8-9,15-16,21H,7,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyXRFFKPZTMQUWMP-JKSUJKDBSA-N
MW315.37 g/mol
LogP1.40
Rot. Bonds4

About [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 128984894) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
PubChem CID128984894
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(-n3cc(C)cn3)cc2)C1
InChIInChI=1S/C17H21N3O3/c1-12-8-18-20(9-12)14-5-3-13(4-6-14)17(22)19-10-16(23-2)7-15(19)11-21/h3-6,8-9,15-16,21H,7,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyXRFFKPZTMQUWMP-JKSUJKDBSA-N
XLogP1.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 99698437
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 110895266
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984863
[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
CID 128984874
(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 71869708
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 128984890
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 128984924
[4-(4-methylpyrazol-1-yl)phenyl]-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95295765

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone (CID 128984894) is [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(-n3cc(C)cn3)cc2)C1.
What is the InChIKey of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is XRFFKPZTMQUWMP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-8-18-20(9-12)14-5-3-13(4-6-14)17(22)19-10-16(23-2)7-15(19)11-21/h3-6,8-9,15-16,21H,7,10-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 315.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 128984894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).