(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine

C17H23N3O2S — CID 124990081

IUPAC(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
SMILESCc1cccc(CN2CCC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)c1
InChIInChI=1S/C17H23N3O2S/c1-13-5-3-6-14(9-13)11-20-8-4-7-15(12-20)17-16(10-18-19-17)23(2,21)22/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyOZCYIBLOGMPRRY-HNNXBMFYSA-N
MW333.46 g/mol
LogP2.50
Rot. Bonds4

About (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine

(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine (PubChem CID 124990081) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
PubChem CID124990081
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
SMILESCc1cccc(CN2CCC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)c1
InChIInChI=1S/C17H23N3O2S/c1-13-5-3-6-14(9-13)11-20-8-4-7-15(12-20)17-16(10-18-19-17)23(2,21)22/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyOZCYIBLOGMPRRY-HNNXBMFYSA-N
XLogP2.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 125003717
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
CID 124943146
4-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124951938
5-methyl-2-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine
CID 125026119
5-[(3S)-1-ethylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124641326
1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 95829700
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 28730565
2-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine
CID 110269018
1,4-dimethyl-5-[[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrazole
CID 124981858
5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124942882

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
The IUPAC name of (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine (CID 124990081) is (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine is Cc1cccc(CN2CCC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)c1.
What is the InChIKey of (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
The InChIKey is OZCYIBLOGMPRRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-5-3-6-14(9-13)11-20-8-4-7-15(12-20)17-16(10-18-19-17)23(2,21)22/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine has a molecular weight of 333.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 124990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).