[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone

C17H21N3O3S — CID 97069118

IUPAC[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCc1cc([C@@H]2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3)C2)n[nH]1
InChIInChI=1S/C17H21N3O3S/c1-12-10-16(19-18-12)14-4-3-9-20(11-14)17(21)13-5-7-15(8-6-13)24(2,22)23/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyIDLSGIJURJALFU-CQSZACIVSA-N
MW347.44 g/mol
LogP2.14
Rot. Bonds3

About [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone

[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 97069118) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID97069118
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCc1cc([C@@H]2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3)C2)n[nH]1
InChIInChI=1S/C17H21N3O3S/c1-12-10-16(19-18-12)14-4-3-9-20(11-14)17(21)13-5-7-15(8-6-13)24(2,22)23/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyIDLSGIJURJALFU-CQSZACIVSA-N
XLogP2.14
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514461
[4-(1H-imidazol-5-yl)phenyl]-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 146137351
[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 71926727
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
(2,5-dimethylfuran-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004395
(2,5-dimethylfuran-3-yl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004396
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 71871656
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 97069115
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514421
(2,3-dimethoxyphenyl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926795
(2-methoxy-3-pyridinyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514391
[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 100629382

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 97069118) is [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone is Cc1cc([C@@H]2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3)C2)n[nH]1.
What is the InChIKey of [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is IDLSGIJURJALFU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-10-16(19-18-12)14-4-3-9-20(11-14)17(21)13-5-7-15(8-6-13)24(2,22)23/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 97069118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).