methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal

C13H22N2O4 — CID 166528078

IUPACmethanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
SMILESCO.Cn1cc(CCCC=O)c(OC2CCOC2)n1
InChIInChI=1S/C12H18N2O3.CH4O/c1-14-8-10(4-2-3-6-15)12(13-14)17-11-5-7-16-9-11;1-2/h6,8,11H,2-5,7,9H2,1H3;2H,1H3
InChIKeyXFGPPWXCAUCBAN-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.72
Rot. Bonds6

About methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal

methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal (PubChem CID 166528078) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal.

Molecular Properties

Compound Namemethanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
PubChem CID166528078
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
SMILESCO.Cn1cc(CCCC=O)c(OC2CCOC2)n1
InChIInChI=1S/C12H18N2O3.CH4O/c1-14-8-10(4-2-3-6-15)12(13-14)17-11-5-7-16-9-11;1-2/h6,8,11H,2-5,7,9H2,1H3;2H,1H3
InChIKeyXFGPPWXCAUCBAN-UHFFFAOYSA-N
XLogP0.72
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
The IUPAC name of methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal (CID 166528078) is methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal.
What is the SMILES notation for methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
The canonical SMILES for methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal is CO.Cn1cc(CCCC=O)c(OC2CCOC2)n1.
What is the InChIKey of methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
The InChIKey is XFGPPWXCAUCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3.CH4O/c1-14-8-10(4-2-3-6-15)12(13-14)17-11-5-7-16-9-11;1-2/h6,8,11H,2-5,7,9H2,1H3;2H,1H3.
What are the key properties of methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal has a molecular weight of 270.33 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal is sourced from PubChem (CID 166528078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).