4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal

C13H22N2O3 — CID 166528060

IUPAC4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal
SMILESCC(CCC=O)c1cn(C)nc1OCC(C)(C)O
InChIInChI=1S/C13H22N2O3/c1-10(6-5-7-16)11-8-15(4)14-12(11)18-9-13(2,3)17/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyWXKDJFFFBGKXST-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.65
Rot. Bonds7

About 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal

4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal (PubChem CID 166528060) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal.

Molecular Properties

Compound Name4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal
PubChem CID166528060
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal
SMILESCC(CCC=O)c1cn(C)nc1OCC(C)(C)O
InChIInChI=1S/C13H22N2O3/c1-10(6-5-7-16)11-8-15(4)14-12(11)18-9-13(2,3)17/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyWXKDJFFFBGKXST-UHFFFAOYSA-N
XLogP1.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal?
The IUPAC name of 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal (CID 166528060) is 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal.
What is the SMILES notation for 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal?
The canonical SMILES for 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal is CC(CCC=O)c1cn(C)nc1OCC(C)(C)O.
What is the InChIKey of 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal?
The InChIKey is WXKDJFFFBGKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(6-5-7-16)11-8-15(4)14-12(11)18-9-13(2,3)17/h7-8,10,17H,5-6,9H2,1-4H3.
What are the key properties of 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal?
4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal has a molecular weight of 254.33 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal is sourced from PubChem (CID 166528060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).