1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine

C15H26ClN3 — CID 64778789

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine
SMILESCCC(C)n1ccc(CN2CCCC(CCCl)C2)n1
InChIInChI=1S/C15H26ClN3/c1-3-13(2)19-10-7-15(17-19)12-18-9-4-5-14(11-18)6-8-16/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
InChIKeyQMHVHXXILVEMLC-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.69
Rot. Bonds6

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine (PubChem CID 64778789) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine
PubChem CID64778789
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine
SMILESCCC(C)n1ccc(CN2CCCC(CCCl)C2)n1
InChIInChI=1S/C15H26ClN3/c1-3-13(2)19-10-7-15(17-19)12-18-9-4-5-14(11-18)6-8-16/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
InChIKeyQMHVHXXILVEMLC-UHFFFAOYSA-N
XLogP3.69
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.69
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

3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
CID 80691044
2-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-3-yl]ethanamine
CID 64784051
(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 66291137
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-3-amine
CID 64785595
3-(chloromethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82870499
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-ethylpiperidin-4-amine
CID 64801541
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-3-yl]ethanamine
CID 64799039
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
CID 64800553
N-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-3-amine
CID 64771689
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopentylethanamine
CID 64801820
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 64784361

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine (CID 64778789) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine is CCC(C)n1ccc(CN2CCCC(CCCl)C2)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine?
The InChIKey is QMHVHXXILVEMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-3-13(2)19-10-7-15(17-19)12-18-9-4-5-14(11-18)6-8-16/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine has a molecular weight of 283.85 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine is sourced from PubChem (CID 64778789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).