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

C14H20N2O3 — CID 79920387

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C2CCOC3(CCOC3)C2)c(C)c1C=O
InChIInChI=1S/C14H20N2O3/c1-10-13(8-17)11(2)16(15-10)12-3-5-19-14(7-12)4-6-18-9-14/h8,12H,3-7,9H2,1-2H3
InChIKeyKTYGVQQTVZETJN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.82
Rot. Bonds2

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

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 79920387) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID79920387
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C2CCOC3(CCOC3)C2)c(C)c1C=O
InChIInChI=1S/C14H20N2O3/c1-10-13(8-17)11(2)16(15-10)12-3-5-19-14(7-12)4-6-18-9-14/h8,12H,3-7,9H2,1-2H3
InChIKeyKTYGVQQTVZETJN-UHFFFAOYSA-N
XLogP1.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 79908467
4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
CID 79919712
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919935
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
1-[3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910072
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
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylazetidin-3-ol
CID 79919999
3,5-dimethyl-1-(1-propan-2-ylpyrrolidin-3-yl)pyrazole-4-carbaldehyde
CID 105496749
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79903000
(1,3-dimethylpyrazol-4-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanamine
CID 102804203

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 79920387) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(C2CCOC3(CCOC3)C2)c(C)c1C=O.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is KTYGVQQTVZETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-13(8-17)11(2)16(15-10)12-3-5-19-14(7-12)4-6-18-9-14/h8,12H,3-7,9H2,1-2H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 264.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 79920387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).