1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole

C17H28N2O3 — CID 89498245

IUPAC1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1CC1(OCC2COCCO2)CCCCCC1
InChIInChI=1S/C17H28N2O3/c1-15-6-9-18-19(15)14-17(7-4-2-3-5-8-17)22-13-16-12-20-10-11-21-16/h6,9,16H,2-5,7-8,10-14H2,1H3
InChIKeyYHDCXZDIAPVDHV-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.72
Rot. Bonds5

About 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole

1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole (PubChem CID 89498245) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole
PubChem CID89498245
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1CC1(OCC2COCCO2)CCCCCC1
InChIInChI=1S/C17H28N2O3/c1-15-6-9-18-19(15)14-17(7-4-2-3-5-8-17)22-13-16-12-20-10-11-21-16/h6,9,16H,2-5,7-8,10-14H2,1H3
InChIKeyYHDCXZDIAPVDHV-UHFFFAOYSA-N
XLogP2.72
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole?
The IUPAC name of 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole (CID 89498245) is 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole.
What is the SMILES notation for 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole?
The canonical SMILES for 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole is Cc1ccnn1CC1(OCC2COCCO2)CCCCCC1.
What is the InChIKey of 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole?
The InChIKey is YHDCXZDIAPVDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-15-6-9-18-19(15)14-17(7-4-2-3-5-8-17)22-13-16-12-20-10-11-21-16/h6,9,16H,2-5,7-8,10-14H2,1H3.
What are the key properties of 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole?
1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole has a molecular weight of 308.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,4-dioxan-2-ylmethoxy)cycloheptyl]methyl]-5-methylpyrazole is sourced from PubChem (CID 89498245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).