(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine

C16H25ClN6 — CID 95336540

IUPAC(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
SMILESCc1nc(C)n(C[C@@H]2CCCCN2Cc2c(C)nn(C)c2Cl)n1
InChIInChI=1S/C16H25ClN6/c1-11-15(16(17)21(4)19-11)10-22-8-6-5-7-14(22)9-23-13(3)18-12(2)20-23/h14H,5-10H2,1-4H3/t14-/m0/s1
InChIKeyMITALRBFEPMWJE-AWEZNQCLSA-N
MW336.87 g/mol
LogP2.64
Rot. Bonds4

About (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine

(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine (PubChem CID 95336540) has the molecular formula C16H25ClN6 and a molecular weight of 336.87 g/mol. Its IUPAC name is (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
PubChem CID95336540
Molecular FormulaC16H25ClN6
Molecular Weight336.87 g/mol
Exact Mass336.18
IUPAC Name(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
SMILESCc1nc(C)n(C[C@@H]2CCCCN2Cc2c(C)nn(C)c2Cl)n1
InChIInChI=1S/C16H25ClN6/c1-11-15(16(17)21(4)19-11)10-22-8-6-5-7-14(22)9-23-13(3)18-12(2)20-23/h14H,5-10H2,1-4H3/t14-/m0/s1
InChIKeyMITALRBFEPMWJE-AWEZNQCLSA-N
XLogP2.64
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 95292974
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperidine
CID 60795954
(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95336727
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95308402
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylprop-2-enyl)piperidine
CID 95305553
4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
CID 95352436
5-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 95305610
6-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95307044
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
1-[3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 95340619
(1R)-1-(2-chlorophenyl)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethanol
CID 95307790
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 104862078

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The IUPAC name of (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine (CID 95336540) is (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine.
What is the SMILES notation for (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The canonical SMILES for (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine is Cc1nc(C)n(C[C@@H]2CCCCN2Cc2c(C)nn(C)c2Cl)n1.
What is the InChIKey of (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The InChIKey is MITALRBFEPMWJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25ClN6/c1-11-15(16(17)21(4)19-11)10-22-8-6-5-7-14(22)9-23-13(3)18-12(2)20-23/h14H,5-10H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine has a molecular weight of 336.87 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine is sourced from PubChem (CID 95336540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).