4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine

C18H24ClN3 — CID 52551408

IUPAC4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine
SMILESCc1nn(C)c(Cl)c1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H24ClN3/c1-14-17(18(19)21(2)20-14)13-22-10-8-16(9-11-22)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3
InChIKeyNOKXRFMCBODPAI-UHFFFAOYSA-N
MW317.86 g/mol
LogP3.84
Rot. Bonds4

About 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine

4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine (PubChem CID 52551408) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine
PubChem CID52551408
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine
SMILESCc1nn(C)c(Cl)c1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H24ClN3/c1-14-17(18(19)21(2)20-14)13-22-10-8-16(9-11-22)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3
InChIKeyNOKXRFMCBODPAI-UHFFFAOYSA-N
XLogP3.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-[(3-ethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 115688533
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
4-benzyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 136580193
5-chloro-1,3-dimethyl-4-[(3-methylpyrrolidin-1-yl)methyl]pyrazole
CID 61224422
4-benzyl-1-(1,3,5-trimethylpyrazol-4-yl)piperidine
CID 110454841
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpiperidine
CID 55157463
N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 166083533
1-(4-benzylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110695390
4-benzyl-1-methylpiperidine;ethane
CID 142009767
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazine
CID 43162347
N-[1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 45205013
(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 97001731

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine (CID 52551408) is 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine is Cc1nn(C)c(Cl)c1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine?
The InChIKey is NOKXRFMCBODPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3/c1-14-17(18(19)21(2)20-14)13-22-10-8-16(9-11-22)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3.
What are the key properties of 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine?
4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine has a molecular weight of 317.86 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 52551408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).