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

C12H18N2O3 — CID 166528079

IUPAC4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
SMILESCn1cc(CCCC=O)c(OC2CCOC2)n1
InChIInChI=1S/C12H18N2O3/c1-14-8-10(4-2-3-6-15)12(13-14)17-11-5-7-16-9-11/h6,8,11H,2-5,7,9H2,1H3
InChIKeyOVAYARZCVVNVPA-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.11
Rot. Bonds6

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

4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal (PubChem CID 166528079) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal.

Molecular Properties

Compound Name4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
PubChem CID166528079
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
SMILESCn1cc(CCCC=O)c(OC2CCOC2)n1
InChIInChI=1S/C12H18N2O3/c1-14-8-10(4-2-3-6-15)12(13-14)17-11-5-7-16-9-11/h6,8,11H,2-5,7,9H2,1H3
InChIKeyOVAYARZCVVNVPA-UHFFFAOYSA-N
XLogP1.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
The IUPAC name of 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal (CID 166528079) is 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal.
What is the SMILES notation for 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
The canonical SMILES for 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal is Cn1cc(CCCC=O)c(OC2CCOC2)n1.
What is the InChIKey of 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
The InChIKey is OVAYARZCVVNVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14-8-10(4-2-3-6-15)12(13-14)17-11-5-7-16-9-11/h6,8,11H,2-5,7,9H2,1H3.
What are the key properties of 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal?
4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal has a molecular weight of 238.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal is sourced from PubChem (CID 166528079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).