4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole

C16H25ClN2O — CID 79919935

IUPAC4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
SMILESCc1nn(C2CCOC3(CCCCC3)C2)c(C)c1CCl
InChIInChI=1S/C16H25ClN2O/c1-12-15(11-17)13(2)19(18-12)14-6-9-20-16(10-14)7-4-3-5-8-16/h14H,3-11H2,1-2H3
InChIKeyNPDYNJPCOWTOHT-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.29
Rot. Bonds2

About 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole

4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole (PubChem CID 79919935) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
PubChem CID79919935
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
SMILESCc1nn(C2CCOC3(CCCCC3)C2)c(C)c1CCl
InChIInChI=1S/C16H25ClN2O/c1-12-15(11-17)13(2)19(18-12)14-6-9-20-16(10-14)7-4-3-5-8-16/h14H,3-11H2,1-2H3
InChIKeyNPDYNJPCOWTOHT-UHFFFAOYSA-N
XLogP4.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.29
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-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
CID 79919712
4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79910588
1-[3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910074
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-(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
1-(1-oxaspiro[5.5]undecan-4-yl)azetidin-3-amine
CID 79900905
1-[3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910072
5,6-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)benzimidazole
CID 116618591

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole (CID 79919935) is 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole is Cc1nn(C2CCOC3(CCCCC3)C2)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
The InChIKey is NPDYNJPCOWTOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12-15(11-17)13(2)19(18-12)14-6-9-20-16(10-14)7-4-3-5-8-16/h14H,3-11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole?
4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole has a molecular weight of 296.84 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole is sourced from PubChem (CID 79919935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).