4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole

C14H21ClN2O2 — CID 79919712

IUPAC4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
SMILESCc1nn(C2CCOC3(CCOC3)C2)c(C)c1CCl
InChIInChI=1S/C14H21ClN2O2/c1-10-13(8-15)11(2)17(16-10)12-3-5-19-14(7-12)4-6-18-9-14/h12H,3-9H2,1-2H3
InChIKeyJMWJZHIZGOAMBS-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.75
Rot. Bonds2

About 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole

4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole (PubChem CID 79919712) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
PubChem CID79919712
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
SMILESCc1nn(C2CCOC3(CCOC3)C2)c(C)c1CCl
InChIInChI=1S/C14H21ClN2O2/c1-10-13(8-15)11(2)17(16-10)12-3-5-19-14(7-12)4-6-18-9-14/h12H,3-9H2,1-2H3
InChIKeyJMWJZHIZGOAMBS-UHFFFAOYSA-N
XLogP2.75
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919935
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 79908467
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 79920387
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79910588
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79903000
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
1-[3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910074
2-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1,4,5-trimethylimidazole
CID 154823510
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylazetidin-3-ol
CID 79919999
1-[3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910072
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-ethylazetidin-3-amine
CID 79919359

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole (CID 79919712) is 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole is Cc1nn(C2CCOC3(CCOC3)C2)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole?
The InChIKey is JMWJZHIZGOAMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10-13(8-15)11(2)17(16-10)12-3-5-19-14(7-12)4-6-18-9-14/h12H,3-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole?
4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole has a molecular weight of 284.79 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole is sourced from PubChem (CID 79919712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).