4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole

C15H23ClN2O — CID 79919826

IUPAC4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
SMILESCC(Cl)c1cnn(C2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C15H23ClN2O/c1-12(16)13-10-17-18(11-13)14-5-8-19-15(9-14)6-3-2-4-7-15/h10-12,14H,2-9H2,1H3
InChIKeyFPTXSJSXHMMPNT-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.24
Rot. Bonds2

About 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole

4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole (PubChem CID 79919826) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
PubChem CID79919826
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
SMILESCC(Cl)c1cnn(C2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C15H23ClN2O/c1-12(16)13-10-17-18(11-13)14-5-8-19-15(9-14)6-3-2-4-7-15/h10-12,14H,2-9H2,1H3
InChIKeyFPTXSJSXHMMPNT-UHFFFAOYSA-N
XLogP4.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.24
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

4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79919589
N-ethyl-1-[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]ethanamine
CID 79910321
N-[1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]ethyl]propan-1-amine
CID 79919225
1-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]ethanol
CID 79920064
N-[[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79920806
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919453
1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]butan-2-amine
CID 79920068
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79909044
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
4-chloro-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903866
(1-methylpyrazol-4-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79911940

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole (CID 79919826) is 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole is CC(Cl)c1cnn(C2CCOC3(CCCCC3)C2)c1.
What is the InChIKey of 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
The InChIKey is FPTXSJSXHMMPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-12(16)13-10-17-18(11-13)14-5-8-19-15(9-14)6-3-2-4-7-15/h10-12,14H,2-9H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole has a molecular weight of 282.81 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole is sourced from PubChem (CID 79919826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).