1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone

C16H20N4O3S — CID 95829700

IUPAC1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)Cc2cccnc2)C1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)14-10-18-19-16(14)13-5-3-7-20(11-13)15(21)8-12-4-2-6-17-9-12/h2,4,6,9-10,13H,3,5,7-8,11H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyLGAHRXPEFYSSHO-ZDUSSCGKSA-N
MW348.43 g/mol
LogP1.16
Rot. Bonds4

About 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone

1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 95829700) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID95829700
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)Cc2cccnc2)C1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)14-10-18-19-16(14)13-5-3-7-20(11-13)15(21)8-12-4-2-6-17-9-12/h2,4,6,9-10,13H,3,5,7-8,11H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyLGAHRXPEFYSSHO-ZDUSSCGKSA-N
XLogP1.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 95845191
1-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127247209
2-(2-methylimidazol-1-yl)-1-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124957434
2-cyclopropyl-1-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124972172
(4-benzyloxan-4-yl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110148797
[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 124945178
(2-methylpyrazol-3-yl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 175652651
N-(4-fluorophenyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 110214013
(5-methylpyrazin-2-yl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95829703
(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124990081
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
1-[3-(methylaminomethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 62691421

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone (CID 95829700) is 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone is CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)Cc2cccnc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is LGAHRXPEFYSSHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-24(22,23)14-10-18-19-16(14)13-5-3-7-20(11-13)15(21)8-12-4-2-6-17-9-12/h2,4,6,9-10,13H,3,5,7-8,11H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone?
1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 348.43 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 95829700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).