5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde

C22H31N3O3 — CID 145045424

IUPAC5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCN1CC=C(C2CCCCC2COc2c[nH]c(=O)cc2C=O)N1C1CCCC1
InChIInChI=1S/C22H31N3O3/c1-24-11-10-20(25(24)18-7-3-4-8-18)19-9-5-2-6-16(19)15-28-21-13-23-22(27)12-17(21)14-26/h10,12-14,16,18-19H,2-9,11,15H2,1H3,(H,23,27)
InChIKeyXEOUUCGPIZMFLS-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.36
Rot. Bonds6

About 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde

5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 145045424) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
PubChem CID145045424
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCN1CC=C(C2CCCCC2COc2c[nH]c(=O)cc2C=O)N1C1CCCC1
InChIInChI=1S/C22H31N3O3/c1-24-11-10-20(25(24)18-7-3-4-8-18)19-9-5-2-6-16(19)15-28-21-13-23-22(27)12-17(21)14-26/h10,12-14,16,18-19H,2-9,11,15H2,1H3,(H,23,27)
InChIKeyXEOUUCGPIZMFLS-UHFFFAOYSA-N
XLogP3.36
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (CID 145045424) is 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is CN1CC=C(C2CCCCC2COc2c[nH]c(=O)cc2C=O)N1C1CCCC1.
What is the InChIKey of 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is XEOUUCGPIZMFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-24-11-10-20(25(24)18-7-3-4-8-18)19-9-5-2-6-16(19)15-28-21-13-23-22(27)12-17(21)14-26/h10,12-14,16,18-19H,2-9,11,15H2,1H3,(H,23,27).
What are the key properties of 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 385.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 145045424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).