4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole

C17H27ClN2O — CID 79910588

IUPAC4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
SMILESCCC(Cl)c1c(C)nn(C2CCOC3(CCCC3)C2)c1C
InChIInChI=1S/C17H27ClN2O/c1-4-15(18)16-12(2)19-20(13(16)3)14-7-10-21-17(11-14)8-5-6-9-17/h14-15H,4-11H2,1-3H3
InChIKeySFOPRNMGWRRMKQ-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.85
Rot. Bonds3

About 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole

4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole (PubChem CID 79910588) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
PubChem CID79910588
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
SMILESCCC(Cl)c1c(C)nn(C2CCOC3(CCCC3)C2)c1C
InChIInChI=1S/C17H27ClN2O/c1-4-15(18)16-12(2)19-20(13(16)3)14-7-10-21-17(11-14)8-5-6-9-17/h14-15H,4-11H2,1-3H3
InChIKeySFOPRNMGWRRMKQ-UHFFFAOYSA-N
XLogP4.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.85
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

1-[3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910074
4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919935
1-[3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910072
4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
CID 79919712
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
1-[3,5-dimethyl-1-(oxan-4-yl)pyrazol-4-yl]propan-1-amine
CID 63937696
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 79908467
5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
CID 79920566
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 79920387
(3-ethyl-1-methylpyrazol-5-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 105116233

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
The IUPAC name of 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole (CID 79910588) is 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole is CCC(Cl)c1c(C)nn(C2CCOC3(CCCC3)C2)c1C.
What is the InChIKey of 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
The InChIKey is SFOPRNMGWRRMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-15(18)16-12(2)19-20(13(16)3)14-7-10-21-17(11-14)8-5-6-9-17/h14-15H,4-11H2,1-3H3.
What are the key properties of 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole has a molecular weight of 310.87 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole is sourced from PubChem (CID 79910588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).