4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal

C13H20N2O4 — CID 167259344

IUPAC4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal
SMILESCO[C@H]1COC[C@@H]1Oc1nn(C)cc1CCCC=O
InChIInChI=1S/C13H20N2O4/c1-15-7-10(5-3-4-6-16)13(14-15)19-12-9-18-8-11(12)17-2/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyAWEATHRZYPSDMO-RYUDHWBXSA-N
MW268.31 g/mol
LogP0.73
Rot. Bonds7

About 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal

4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal (PubChem CID 167259344) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal.

Molecular Properties

Compound Name4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal
PubChem CID167259344
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal
SMILESCO[C@H]1COC[C@@H]1Oc1nn(C)cc1CCCC=O
InChIInChI=1S/C13H20N2O4/c1-15-7-10(5-3-4-6-16)13(14-15)19-12-9-18-8-11(12)17-2/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyAWEATHRZYPSDMO-RYUDHWBXSA-N
XLogP0.73
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.73
H-Bond Donors ≤ 50
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 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal?
The IUPAC name of 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal (CID 167259344) is 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal.
What is the SMILES notation for 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal?
The canonical SMILES for 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal is CO[C@H]1COC[C@@H]1Oc1nn(C)cc1CCCC=O.
What is the InChIKey of 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal?
The InChIKey is AWEATHRZYPSDMO-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-15-7-10(5-3-4-6-16)13(14-15)19-12-9-18-8-11(12)17-2/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal?
4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal has a molecular weight of 268.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal is sourced from PubChem (CID 167259344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).