(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine

C13H19N5O2S — CID 125003717

IUPAC(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2cnc[nH]2)C1
InChIInChI=1S/C13H19N5O2S/c1-21(19,20)12-6-16-17-13(12)10-3-2-4-18(7-10)8-11-5-14-9-15-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeySTKLSKIEBPTWCP-JTQLQIEISA-N
MW309.39 g/mol
LogP0.92
Rot. Bonds4

About (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine

(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine (PubChem CID 125003717) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
PubChem CID125003717
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2cnc[nH]2)C1
InChIInChI=1S/C13H19N5O2S/c1-21(19,20)12-6-16-17-13(12)10-3-2-4-18(7-10)8-11-5-14-9-15-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeySTKLSKIEBPTWCP-JTQLQIEISA-N
XLogP0.92
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1H-imidazol-5-ylmethyl)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124980427
4-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124951938
(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124990081
5-[(3S)-1-ethylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124641326
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
CID 124943146
5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 125014855
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
(3S)-N,N-dimethyl-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine-1-sulfonamide
CID 124956608
6-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-1H-pyrazolo[5,4-b]pyridine
CID 124952532
2-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine
CID 110269018
5-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 125025175
5-(1-ethylsulfonylpyrrolidin-3-yl)-4-methylsulfonyl-1H-pyrazole
CID 110106115

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
The IUPAC name of (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine (CID 125003717) is (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine is CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2cnc[nH]2)C1.
What is the InChIKey of (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
The InChIKey is STKLSKIEBPTWCP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-21(19,20)12-6-16-17-13(12)10-3-2-4-18(7-10)8-11-5-14-9-15-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine?
(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine has a molecular weight of 309.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 125003717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).