[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

C11H17N3O3 — CID 79409981

IUPAC[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H](O)[C@@H](O)C2)n(C)n1
InChIInChI=1S/C11H17N3O3/c1-3-7-4-8(13(2)12-7)11(17)14-5-9(15)10(16)6-14/h4,9-10,15-16H,3,5-6H2,1-2H3/t9-,10+
InChIKeyUSMFIVFKINUCAE-AOOOYVTPSA-N
MW239.27 g/mol
LogP-0.84
Rot. Bonds2

About [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 79409981) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID79409981
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H](O)[C@@H](O)C2)n(C)n1
InChIInChI=1S/C11H17N3O3/c1-3-7-4-8(13(2)12-7)11(17)14-5-9(15)10(16)6-14/h4,9-10,15-16H,3,5-6H2,1-2H3/t9-,10+
InChIKeyUSMFIVFKINUCAE-AOOOYVTPSA-N
XLogP-0.84
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-diethylpyrazol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671135
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66211216
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80677421
(3-amino-3-cyclopropylazetidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66119791
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66120757
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80678289
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114801021
2-[4-(3-ethyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 46957153
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 66120512
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114960250

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 79409981) is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2C[C@@H](O)[C@@H](O)C2)n(C)n1.
What is the InChIKey of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is USMFIVFKINUCAE-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-7-4-8(13(2)12-7)11(17)14-5-9(15)10(16)6-14/h4,9-10,15-16H,3,5-6H2,1-2H3/t9-,10+.
What are the key properties of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 239.27 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 79409981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).