3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde

C21H27N3O2 — CID 145045497

IUPAC3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
SMILESCC1C=C(C2=C(COc3cccnc3C=O)CCCC2)N(C2CCC2)N1
InChIInChI=1S/C21H27N3O2/c1-15-12-20(24(23-15)17-7-4-8-17)18-9-3-2-6-16(18)14-26-21-10-5-11-22-19(21)13-25/h5,10-13,15,17,23H,2-4,6-9,14H2,1H3
InChIKeyIXZKKTOPRXEHDK-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.79
Rot. Bonds6

About 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde

3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde (PubChem CID 145045497) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
PubChem CID145045497
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
SMILESCC1C=C(C2=C(COc3cccnc3C=O)CCCC2)N(C2CCC2)N1
InChIInChI=1S/C21H27N3O2/c1-15-12-20(24(23-15)17-7-4-8-17)18-9-3-2-6-16(18)14-26-21-10-5-11-22-19(21)13-25/h5,10-13,15,17,23H,2-4,6-9,14H2,1H3
InChIKeyIXZKKTOPRXEHDK-UHFFFAOYSA-N
XLogP3.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
CID 90434278
3-(cyclohexylmethoxy)pyridine-2-carbaldehyde
CID 171364232
ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
CID 145045492
3-butoxypyridine-2-carbaldehyde
CID 86631140
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
CID 118867860
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434224
5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
CID 90427809
3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
CID 90428188
(2-formyl-3-pyridinyl) hypoiodite
CID 87756463
3-(1-methylpyrrolidin-2-yl)pyridine-2-carbaldehyde
CID 174681214
3-(methoxymethyl)pyridine-2-carbaldehyde
CID 87637871
2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
CID 90434196

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
The IUPAC name of 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde (CID 145045497) is 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde is CC1C=C(C2=C(COc3cccnc3C=O)CCCC2)N(C2CCC2)N1.
What is the InChIKey of 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
The InChIKey is IXZKKTOPRXEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-12-20(24(23-15)17-7-4-8-17)18-9-3-2-6-16(18)14-26-21-10-5-11-22-19(21)13-25/h5,10-13,15,17,23H,2-4,6-9,14H2,1H3.
What are the key properties of 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde has a molecular weight of 353.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyclobutyl-5-methyl-1,5-dihydropyrazol-3-yl)cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 145045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).