2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane

C16H28ClN3 — CID 116638656

IUPAC2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
SMILESCCC(CC)n1ccc(CN2CCCCCC2CCl)n1
InChIInChI=1S/C16H28ClN3/c1-3-15(4-2)20-11-9-14(18-20)13-19-10-7-5-6-8-16(19)12-17/h9,11,15-16H,3-8,10,12-13H2,1-2H3
InChIKeyIPEWYZSYYRAFQC-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.23
Rot. Bonds6

About 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane

2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane (PubChem CID 116638656) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
PubChem CID116638656
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC Name2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
SMILESCCC(CC)n1ccc(CN2CCCCCC2CCl)n1
InChIInChI=1S/C16H28ClN3/c1-3-15(4-2)20-11-9-14(18-20)13-19-10-7-5-6-8-16(19)12-17/h9,11,15-16H,3-8,10,12-13H2,1-2H3
InChIKeyIPEWYZSYYRAFQC-UHFFFAOYSA-N
XLogP4.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.23
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

N-[[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]ethanamine
CID 64784941
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64784233
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
CID 64800731
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 64783829
2-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-2-yl]acetic acid
CID 64771683
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]cyclopropanamine
CID 64785329
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 64784361
2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
CID 116638341
N-[[1-[(1-methylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]ethanamine
CID 82867061
2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid
CID 106744899
2-(chloromethyl)-1-[(1-methyltriazol-4-yl)methyl]piperidine
CID 107053958
2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 106365166

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane (CID 116638656) is 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane is CCC(CC)n1ccc(CN2CCCCCC2CCl)n1.
What is the InChIKey of 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane?
The InChIKey is IPEWYZSYYRAFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-3-15(4-2)20-11-9-14(18-20)13-19-10-7-5-6-8-16(19)12-17/h9,11,15-16H,3-8,10,12-13H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane?
2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane has a molecular weight of 297.87 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane is sourced from PubChem (CID 116638656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).