(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine

C17H23N3OS — CID 98785277

IUPAC(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
SMILESCc1cc([C@H]2CCCN(CC[S@](=O)c3ccccc3)C2)n[nH]1
InChIInChI=1S/C17H23N3OS/c1-14-12-17(19-18-14)15-6-5-9-20(13-15)10-11-22(21)16-7-3-2-4-8-16/h2-4,7-8,12,15H,5-6,9-11,13H2,1H3,(H,18,19)/t15-,22-/m0/s1
InChIKeyYLIOMTWHWXFOJR-NYHFZMIOSA-N
MW317.46 g/mol
LogP2.71
Rot. Bonds5

About (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine

(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine (PubChem CID 98785277) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
PubChem CID98785277
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
SMILESCc1cc([C@H]2CCCN(CC[S@](=O)c3ccccc3)C2)n[nH]1
InChIInChI=1S/C17H23N3OS/c1-14-12-17(19-18-14)15-6-5-9-20(13-15)10-11-22(21)16-7-3-2-4-8-16/h2-4,7-8,12,15H,5-6,9-11,13H2,1H3,(H,18,19)/t15-,22-/m0/s1
InChIKeyYLIOMTWHWXFOJR-NYHFZMIOSA-N
XLogP2.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(benzenesulfonyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)piperidine
CID 96514152
1-[2-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 71927062
1-methyl-2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]benzimidazole
CID 71926955
(3R)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 97004575
1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
CID 3053263
1-[3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96514400
1-[3-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 71926835
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
(1R)-1-(2-chlorophenyl)-2-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanol
CID 97069134
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 71926991
2-[benzyl(methyl)amino]-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 97069110
4-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 71926934

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine?
The IUPAC name of (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine (CID 98785277) is (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine.
What is the SMILES notation for (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine?
The canonical SMILES for (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine is Cc1cc([C@H]2CCCN(CC[S@](=O)c3ccccc3)C2)n[nH]1.
What is the InChIKey of (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine?
The InChIKey is YLIOMTWHWXFOJR-NYHFZMIOSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-14-12-17(19-18-14)15-6-5-9-20(13-15)10-11-22(21)16-7-3-2-4-8-16/h2-4,7-8,12,15H,5-6,9-11,13H2,1H3,(H,18,19)/t15-,22-/m0/s1.
What are the key properties of (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine?
(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine has a molecular weight of 317.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine is sourced from PubChem (CID 98785277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).