3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine

C11H18ClN3 — CID 131002547

IUPAC3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCC1CC(Cl)CN(Cc2cnn(C)c2)C1
InChIInChI=1S/C11H18ClN3/c1-9-3-11(12)8-15(5-9)7-10-4-13-14(2)6-10/h4,6,9,11H,3,5,7-8H2,1-2H3
InChIKeyKMTJOALGUCDQOU-UHFFFAOYSA-N
MW227.74 g/mol
LogP1.87
Rot. Bonds2

About 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine

3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine (PubChem CID 131002547) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine
PubChem CID131002547
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCC1CC(Cl)CN(Cc2cnn(C)c2)C1
InChIInChI=1S/C11H18ClN3/c1-9-3-11(12)8-15(5-9)7-10-4-13-14(2)6-10/h4,6,9,11H,3,5,7-8H2,1-2H3
InChIKeyKMTJOALGUCDQOU-UHFFFAOYSA-N
XLogP1.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 51.87
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

1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
2-(chloromethyl)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 102936721
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
(3S)-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 103885638
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
N-methyl-1-[5-[(3R,5R)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]quinolin-8-yl]methanimine
CID 155462027
3-chloro-5-methyl-1-propylpiperidine
CID 131151056
methyl (6R)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine-2-carboxylate
CID 75426549
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine (CID 131002547) is 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine is CC1CC(Cl)CN(Cc2cnn(C)c2)C1.
What is the InChIKey of 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The InChIKey is KMTJOALGUCDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-9-3-11(12)8-15(5-9)7-10-4-13-14(2)6-10/h4,6,9,11H,3,5,7-8H2,1-2H3.
What are the key properties of 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine has a molecular weight of 227.74 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 131002547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).