2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde

C21H25FN2O2 — CID 86273620

IUPAC2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde
SMILESO=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1C1CCC1
InChIInChI=1S/C21H25FN2O2/c22-19-9-4-10-21(18(19)13-25)26-14-15-5-1-2-8-17(15)20-11-12-23-24(20)16-6-3-7-16/h4,9-13,15-17H,1-3,5-8,14H2
InChIKeyUATGCRLQVVQLEA-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.91
Rot. Bonds6

About 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde

2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde (PubChem CID 86273620) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde
PubChem CID86273620
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde
SMILESO=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1C1CCC1
InChIInChI=1S/C21H25FN2O2/c22-19-9-4-10-21(18(19)13-25)26-14-15-5-1-2-8-17(15)20-11-12-23-24(20)16-6-3-7-16/h4,9-13,15-17H,1-3,5-8,14H2
InChIKeyUATGCRLQVVQLEA-UHFFFAOYSA-N
XLogP4.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde?
The IUPAC name of 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde (CID 86273620) is 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde.
What is the SMILES notation for 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde?
The canonical SMILES for 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde is O=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1C1CCC1.
What is the InChIKey of 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde?
The InChIKey is UATGCRLQVVQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-19-9-4-10-21(18(19)13-25)26-14-15-5-1-2-8-17(15)20-11-12-23-24(20)16-6-3-7-16/h4,9-13,15-17H,1-3,5-8,14H2.
What are the key properties of 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde?
2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde has a molecular weight of 356.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde is sourced from PubChem (CID 86273620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).