1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole

C16H28N2O — CID 89498005

IUPAC1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole
SMILESCOCCCC1(Cn2nccc2C)CCCCCC1
InChIInChI=1S/C16H28N2O/c1-15-8-12-17-18(15)14-16(11-7-13-19-2)9-5-3-4-6-10-16/h8,12H,3-7,9-11,13-14H2,1-2H3
InChIKeyACGNLZBWCZJDRD-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.96
Rot. Bonds6

About 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole

1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole (PubChem CID 89498005) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole
PubChem CID89498005
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole
SMILESCOCCCC1(Cn2nccc2C)CCCCCC1
InChIInChI=1S/C16H28N2O/c1-15-8-12-17-18(15)14-16(11-7-13-19-2)9-5-3-4-6-10-16/h8,12H,3-7,9-11,13-14H2,1-2H3
InChIKeyACGNLZBWCZJDRD-UHFFFAOYSA-N
XLogP3.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole?
The IUPAC name of 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole (CID 89498005) is 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole.
What is the SMILES notation for 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole?
The canonical SMILES for 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole is COCCCC1(Cn2nccc2C)CCCCCC1.
What is the InChIKey of 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole?
The InChIKey is ACGNLZBWCZJDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-15-8-12-17-18(15)14-16(11-7-13-19-2)9-5-3-4-6-10-16/h8,12H,3-7,9-11,13-14H2,1-2H3.
What are the key properties of 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole?
1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole has a molecular weight of 264.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methoxypropyl)cycloheptyl]methyl]-5-methylpyrazole is sourced from PubChem (CID 89498005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).