2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde

C15H18N2O3 — CID 43415503

IUPAC2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2cnn(C)c2)c1
InChIInChI=1S/C15H18N2O3/c1-3-6-19-14-5-4-13(10-18)15(7-14)20-11-12-8-16-17(2)9-12/h4-5,7-10H,3,6,11H2,1-2H3
InChIKeyMVMODPUZOXLTED-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.60
Rot. Bonds7

About 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde

2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde (PubChem CID 43415503) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde
PubChem CID43415503
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2cnn(C)c2)c1
InChIInChI=1S/C15H18N2O3/c1-3-6-19-14-5-4-13(10-18)15(7-14)20-11-12-8-16-17(2)9-12/h4-5,7-10H,3,6,11H2,1-2H3
InChIKeyMVMODPUZOXLTED-UHFFFAOYSA-N
XLogP2.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde (CID 43415503) is 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OCc2cnn(C)c2)c1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde?
The InChIKey is MVMODPUZOXLTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-6-19-14-5-4-13(10-18)15(7-14)20-11-12-8-16-17(2)9-12/h4-5,7-10H,3,6,11H2,1-2H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde?
2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde has a molecular weight of 274.32 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde is sourced from PubChem (CID 43415503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).