4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole

C13H19ClN2O — CID 79919589

IUPAC4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
SMILESCC(Cl)c1cnn(C2CCOC3(CCC3)C2)c1
InChIInChI=1S/C13H19ClN2O/c1-10(14)11-8-15-16(9-11)12-3-6-17-13(7-12)4-2-5-13/h8-10,12H,2-7H2,1H3
InChIKeyMAWSSSFPAWARHE-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.46
Rot. Bonds2

About 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole

4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole (PubChem CID 79919589) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
PubChem CID79919589
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
SMILESCC(Cl)c1cnn(C2CCOC3(CCC3)C2)c1
InChIInChI=1S/C13H19ClN2O/c1-10(14)11-8-15-16(9-11)12-3-6-17-13(7-12)4-2-5-13/h8-10,12H,2-7H2,1H3
InChIKeyMAWSSSFPAWARHE-UHFFFAOYSA-N
XLogP3.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.46
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-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919826
N-[1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]ethyl]propan-1-amine
CID 79919225
N-ethyl-1-[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]ethanamine
CID 79910321
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
1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]butan-2-amine
CID 79920068
4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79909044
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919453
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile
CID 79920603
N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919582
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole (CID 79919589) is 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole is CC(Cl)c1cnn(C2CCOC3(CCC3)C2)c1.
What is the InChIKey of 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
The InChIKey is MAWSSSFPAWARHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(14)11-8-15-16(9-11)12-3-6-17-13(7-12)4-2-5-13/h8-10,12H,2-7H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole has a molecular weight of 254.76 g/mol, XLogP of 3.46, 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-(5-oxaspiro[3.5]nonan-8-yl)pyrazole is sourced from PubChem (CID 79919589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).