3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde

C21H25N3O2 — CID 90434278

IUPAC3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
SMILESCc1ccc(OCC2=C(c3ccnn3C3CCC3)CCCC2)c(C=O)n1
InChIInChI=1S/C21H25N3O2/c1-15-9-10-21(19(13-25)23-15)26-14-16-5-2-3-8-18(16)20-11-12-22-24(20)17-6-4-7-17/h9-13,17H,2-8,14H2,1H3
InChIKeyMMDJCNNCWYPESZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.53
Rot. Bonds6

About 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde

3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde (PubChem CID 90434278) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
PubChem CID90434278
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
SMILESCc1ccc(OCC2=C(c3ccnn3C3CCC3)CCCC2)c(C=O)n1
InChIInChI=1S/C21H25N3O2/c1-15-9-10-21(19(13-25)23-15)26-14-16-5-2-3-8-18(16)20-11-12-22-24(20)17-6-4-7-17/h9-13,17H,2-8,14H2,1H3
InChIKeyMMDJCNNCWYPESZ-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434224
ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
CID 145045492
2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90428189
3-[[2-(2-ethylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 90434062
3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
CID 145045497
2-[[5-(2-cyclopropylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90448315
3-[(3,5-difluorophenyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 105403665
6-methyl-3-[(6-methyl-2-pyridinyl)methoxy]pyridine-2-carbaldehyde
CID 79267439
6-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridine-2-carbaldehyde
CID 79035489
3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde
CID 90427242
5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde
CID 118372104
3-[(2,5-dimethylpyrazol-3-yl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 79158515

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde?
The IUPAC name of 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde (CID 90434278) is 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde.
What is the SMILES notation for 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde?
The canonical SMILES for 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde is Cc1ccc(OCC2=C(c3ccnn3C3CCC3)CCCC2)c(C=O)n1.
What is the InChIKey of 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde?
The InChIKey is MMDJCNNCWYPESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-9-10-21(19(13-25)23-15)26-14-16-5-2-3-8-18(16)20-11-12-22-24(20)17-6-4-7-17/h9-13,17H,2-8,14H2,1H3.
What are the key properties of 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde?
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde has a molecular weight of 351.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 90434278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).