3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine

C13H22ClN3 — CID 55183859

IUPAC3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
SMILESCCn1cc(CN2CCCC(CCCl)C2)cn1
InChIInChI=1S/C13H22ClN3/c1-2-17-11-13(8-15-17)10-16-7-3-4-12(9-16)5-6-14/h8,11-12H,2-7,9-10H2,1H3
InChIKeyLROPTYWHVLFGAM-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.74
Rot. Bonds5

About 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine

3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine (PubChem CID 55183859) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
PubChem CID55183859
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
SMILESCCn1cc(CN2CCCC(CCCl)C2)cn1
InChIInChI=1S/C13H22ClN3/c1-2-17-11-13(8-15-17)10-16-7-3-4-12(9-16)5-6-14/h8,11-12H,2-7,9-10H2,1H3
InChIKeyLROPTYWHVLFGAM-UHFFFAOYSA-N
XLogP2.74
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115883006
3-[[3-(2-chloroethyl)piperidin-1-yl]methyl]-5-methylpyridine
CID 102878847
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
(3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]piperidine
CID 95891510
(3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]piperidine
CID 95891509
(3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(5-methyl-1H-imidazol-2-yl)piperidine
CID 124970369
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]ethanamine
CID 62126920
N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 42216008
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 42115377
5-[[3-(2-chloroethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 112644358
(3R,4R)-4-(azepan-1-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 46988813
1-[(1-ethylpyrazol-4-yl)methyl]-N,3-dimethylpiperidin-4-amine
CID 114499054

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine (CID 55183859) is 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine is CCn1cc(CN2CCCC(CCCl)C2)cn1.
What is the InChIKey of 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine?
The InChIKey is LROPTYWHVLFGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-2-17-11-13(8-15-17)10-16-7-3-4-12(9-16)5-6-14/h8,11-12H,2-7,9-10H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine?
3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine has a molecular weight of 255.79 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 55183859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).