(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C17H21N3O3S — CID 95325315

IUPAC(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C17H21N3O3S/c1-13-6-7-15(24(2,22)23)11-16(13)17(21)20-10-3-5-14(20)12-19-9-4-8-18-19/h4,6-9,11,14H,3,5,10,12H2,1-2H3/t14-/m0/s1
InChIKeyNZHOVSSADZKJKZ-AWEZNQCLSA-N
MW347.44 g/mol
LogP1.90
Rot. Bonds4

About (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 95325315) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID95325315
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C17H21N3O3S/c1-13-6-7-15(24(2,22)23)11-16(13)17(21)20-10-3-5-14(20)12-19-9-4-8-18-19/h4,6-9,11,14H,3,5,10,12H2,1-2H3/t14-/m0/s1
InChIKeyNZHOVSSADZKJKZ-AWEZNQCLSA-N
XLogP1.90
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
CID 125118075
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344675
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344674
(4-methylpyrimidin-5-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603803
2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863
(2-methylfuran-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95345998
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95352253
(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603586
(2-piperidin-1-yl-3-pyridinyl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603771
1,6-dimethyl-3-[(2S)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-one
CID 95347276
(7-methyl-1-benzofuran-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95354054
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 95325315) is (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H]1Cn1cccn1.
What is the InChIKey of (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NZHOVSSADZKJKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-6-7-15(24(2,22)23)11-16(13)17(21)20-10-3-5-14(20)12-19-9-4-8-18-19/h4,6-9,11,14H,3,5,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95325315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).