4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde

C15H20F2N2O — CID 154683306

IUPAC4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCn1nc(C23CCC(C=O)(CC2)CC3)cc1C(C)(F)F
InChIInChI=1S/C15H20F2N2O/c1-13(16,17)12-9-11(18-19(12)2)15-6-3-14(10-20,4-7-15)5-8-15/h9-10H,3-8H2,1-2H3
InChIKeySIBGKNDRVOTOGT-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.32
Rot. Bonds3

About 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde

4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde (PubChem CID 154683306) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde
PubChem CID154683306
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCn1nc(C23CCC(C=O)(CC2)CC3)cc1C(C)(F)F
InChIInChI=1S/C15H20F2N2O/c1-13(16,17)12-9-11(18-19(12)2)15-6-3-14(10-20,4-7-15)5-8-15/h9-10H,3-8H2,1-2H3
InChIKeySIBGKNDRVOTOGT-UHFFFAOYSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-Cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]-1-[(dimethylamino)methyl]cyclohexane-1-carbaldehyde
CID 143534087
4-[5-(1,1-Difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde
CID 154682930
[4-[5-(1,1-Difluoroethyl)-1-methylpyrazol-3-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 154683121
[4-[5-(1,1-Difluoroethyl)-2-methylpyrazol-3-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 154683487
Methyl 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060348
Methyl 4-[5-(1,1-difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060380
Methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060409
4-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde
CID 155060454
Methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060679
5-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal
CID 166977476
1-[3-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]propyl]cyclohexane-1-carbaldehyde
CID 166977477
4-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907313

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
The IUPAC name of 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde (CID 154683306) is 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde.
What is the SMILES notation for 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
The canonical SMILES for 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde is Cn1nc(C23CCC(C=O)(CC2)CC3)cc1C(C)(F)F.
What is the InChIKey of 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
The InChIKey is SIBGKNDRVOTOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-13(16,17)12-9-11(18-19(12)2)15-6-3-14(10-20,4-7-15)5-8-15/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde has a molecular weight of 282.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde is sourced from PubChem (CID 154683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).