methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C17H19N3O3S — CID 86264279

IUPACmethyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C17H19N3O3S/c1-23-16(21)11-24-13-7-8-20(10-13)17(22)15-9-14(18-19-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,18,19)
InChIKeyGKEMSRNSXRZGOE-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264279) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264279
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C17H19N3O3S/c1-23-16(21)11-24-13-7-8-20(10-13)17(22)15-9-14(18-19-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,18,19)
InChIKeyGKEMSRNSXRZGOE-UHFFFAOYSA-N
XLogP2.20
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90639018
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90636845
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 86264279) is methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is GKEMSRNSXRZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-23-16(21)11-24-13-7-8-20(10-13)17(22)15-9-14(18-19-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,18,19).
What are the key properties of methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 345.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).