[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

C17H21N3O3S — CID 95352253

IUPAC[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCc1cnn(C[C@H]2CCCN2C(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C17H21N3O3S/c1-13-10-18-19(11-13)12-15-6-4-8-20(15)17(21)14-5-3-7-16(9-14)24(2,22)23/h3,5,7,9-11,15H,4,6,8,12H2,1-2H3/t15-/m1/s1
InChIKeyAWIDQHYPEGSCMZ-OAHLLOKOSA-N
MW347.44 g/mol
LogP1.90
Rot. Bonds4

About [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 95352253) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID95352253
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCc1cnn(C[C@H]2CCCN2C(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C17H21N3O3S/c1-13-10-18-19(11-13)12-15-6-4-8-20(15)17(21)14-5-3-7-16(9-14)24(2,22)23/h3,5,7,9-11,15H,4,6,8,12H2,1-2H3/t15-/m1/s1
InChIKeyAWIDQHYPEGSCMZ-OAHLLOKOSA-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

2H-benzotriazol-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95349539
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95382966
1-methyl-4-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]pyridin-2-one
CID 95315079
[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56779357
[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95604019
(6-ethoxy-3-pyridinyl)-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605710
1-benzofuran-2-yl-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95351459
[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56779403
(3-aminopyrazin-2-yl)-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95607677
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 95605719
2-cyclopentylsulfonyl-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 56802359

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 95352253) is [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is Cc1cnn(C[C@H]2CCCN2C(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is AWIDQHYPEGSCMZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-10-18-19(11-13)12-15-6-4-8-20(15)17(21)14-5-3-7-16(9-14)24(2,22)23/h3,5,7,9-11,15H,4,6,8,12H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)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 [(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 95352253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).