3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde

C17H22N2O2 — CID 115955479

IUPAC3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde
SMILESCCC(CC)n1ccc(COc2c(C)cccc2C=O)n1
InChIInChI=1S/C17H22N2O2/c1-4-16(5-2)19-10-9-15(18-19)12-21-17-13(3)7-6-8-14(17)11-20/h6-11,16H,4-5,12H2,1-3H3
InChIKeyOOORPARXDSRAHW-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.94
Rot. Bonds7

About 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde

3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde (PubChem CID 115955479) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde
PubChem CID115955479
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde
SMILESCCC(CC)n1ccc(COc2c(C)cccc2C=O)n1
InChIInChI=1S/C17H22N2O2/c1-4-16(5-2)19-10-9-15(18-19)12-21-17-13(3)7-6-8-14(17)11-20/h6-11,16H,4-5,12H2,1-3H3
InChIKeyOOORPARXDSRAHW-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
CID 64784959
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzaldehyde
CID 112610948
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridine
CID 112558733
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-methylbenzaldehyde
CID 112611123
3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 112611134
2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
CID 112611159
N-methyl-1-[3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64801948
(1R)-1-[2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 79001134
6-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridin-2-amine
CID 64801745
3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799431
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde (CID 115955479) is 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde is CCC(CC)n1ccc(COc2c(C)cccc2C=O)n1.
What is the InChIKey of 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde?
The InChIKey is OOORPARXDSRAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-16(5-2)19-10-9-15(18-19)12-21-17-13(3)7-6-8-14(17)11-20/h6-11,16H,4-5,12H2,1-3H3.
What are the key properties of 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde?
3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde has a molecular weight of 286.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 115955479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).