4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal

C22H27ClN2O2 — CID 144727380

IUPAC4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal
SMILESCc1cc(COC23CCC(CCCC=O)(CC2)C3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27ClN2O2/c1-17-14-20(25(24-17)19-6-4-18(23)5-7-19)15-27-22-11-9-21(16-22,10-12-22)8-2-3-13-26/h4-7,13-14H,2-3,8-12,15-16H2,1H3
InChIKeyXXXFNYSZFFLPOG-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.42
Rot. Bonds8

About 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal

4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal (PubChem CID 144727380) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal
PubChem CID144727380
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal
SMILESCc1cc(COC23CCC(CCCC=O)(CC2)C3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27ClN2O2/c1-17-14-20(25(24-17)19-6-4-18(23)5-7-19)15-27-22-11-9-21(16-22,10-12-22)8-2-3-13-26/h4-7,13-14H,2-3,8-12,15-16H2,1H3
InChIKeyXXXFNYSZFFLPOG-UHFFFAOYSA-N
XLogP5.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal (CID 144727380) is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal is Cc1cc(COC23CCC(CCCC=O)(CC2)C3)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal?
The InChIKey is XXXFNYSZFFLPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-17-14-20(25(24-17)19-6-4-18(23)5-7-19)15-27-22-11-9-21(16-22,10-12-22)8-2-3-13-26/h4-7,13-14H,2-3,8-12,15-16H2,1H3.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal?
4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal has a molecular weight of 386.92 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal is sourced from PubChem (CID 144727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).