[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone

C17H21N3O3S — CID 110272344

IUPAC[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone
SMILESCC1(c2[nH]ncc2S(C)(=O)=O)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H21N3O3S/c1-17(15-14(11-18-19-15)24(2,22)23)9-6-10-20(12-17)16(21)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19)
InChIKeyMRGGXSVOJBRBIQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.01
Rot. Bonds3

About [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone

[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone (PubChem CID 110272344) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone
PubChem CID110272344
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone
SMILESCC1(c2[nH]ncc2S(C)(=O)=O)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H21N3O3S/c1-17(15-14(11-18-19-15)24(2,22)23)9-6-10-20(12-17)16(21)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19)
InChIKeyMRGGXSVOJBRBIQ-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110272338
2-[(3R)-3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 125000035
4-[[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenol
CID 110272355
5-[(3R)-3-methyl-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 95848600
[3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-methylpiperidin-1-yl]-phenylmethanone
CID 120864606
[(3R)-3-methyl-3-(1H-pyrazol-5-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124987721
[(3S)-3-methyl-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 95848592
5-[3-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 110272365
[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 97138452
5-[(3S)-3-methyl-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 95848569
[3-[1-(dimethylamino)pyrrolo[1,2-a]pyrazin-3-yl]-3-methylpiperidin-1-yl]-phenylmethanone
CID 110100245
(1,2-dimethylpyrrol-3-yl)-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72938900

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone (CID 110272344) is [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone is CC1(c2[nH]ncc2S(C)(=O)=O)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone?
The InChIKey is MRGGXSVOJBRBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(15-14(11-18-19-15)24(2,22)23)9-6-10-20(12-17)16(21)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19).
What are the key properties of [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone?
[3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone has a molecular weight of 347.44 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 110272344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).