2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C11H17N3OS — CID 56779161

IUPAC2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC1Cn1cccn1
InChIInChI=1S/C11H17N3OS/c1-16-9-11(15)14-7-2-4-10(14)8-13-6-3-5-12-13/h3,5-6,10H,2,4,7-9H2,1H3
InChIKeyDWDCKKYHUCHJHG-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.24
Rot. Bonds4

About 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 56779161) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID56779161
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC1Cn1cccn1
InChIInChI=1S/C11H17N3OS/c1-16-9-11(15)14-7-2-4-10(14)8-13-6-3-5-12-13/h3,5-6,10H,2,4,7-9H2,1H3
InChIKeyDWDCKKYHUCHJHG-UHFFFAOYSA-N
XLogP1.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
3-[methyl(propyl)amino]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95607640
1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95603619
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
[(2S)-1-ethylpiperidin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603872
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
1H-imidazol-5-yl-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97085040
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95341364
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95603761
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603521

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 56779161) is 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is CSCC(=O)N1CCCC1Cn1cccn1.
What is the InChIKey of 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DWDCKKYHUCHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-16-9-11(15)14-7-2-4-10(14)8-13-6-3-5-12-13/h3,5-6,10H,2,4,7-9H2,1H3.
What are the key properties of 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 239.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56779161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).