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

C16H21FN2O — CID 155060454

IUPAC4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCn1nc(C2(F)CC2)cc1C12CCC(C=O)(CC1)CC2
InChIInChI=1S/C16H21FN2O/c1-19-13(10-12(18-19)16(17)8-9-16)15-5-2-14(11-20,3-6-15)4-7-15/h10-11H,2-9H2,1H3
InChIKeyNDHYWNSARNDZKY-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.17
Rot. Bonds3

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

4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde (PubChem CID 155060454) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde
PubChem CID155060454
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCn1nc(C2(F)CC2)cc1C12CCC(C=O)(CC1)CC2
InChIInChI=1S/C16H21FN2O/c1-19-13(10-12(18-19)16(17)8-9-16)15-5-2-14(11-20,3-6-15)4-7-15/h10-11H,2-9H2,1H3
InChIKeyNDHYWNSARNDZKY-UHFFFAOYSA-N
XLogP3.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
The IUPAC name of 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde (CID 155060454) is 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde.
What is the SMILES notation for 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
The canonical SMILES for 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde is Cn1nc(C2(F)CC2)cc1C12CCC(C=O)(CC1)CC2.
What is the InChIKey of 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
The InChIKey is NDHYWNSARNDZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-19-13(10-12(18-19)16(17)8-9-16)15-5-2-14(11-20,3-6-15)4-7-15/h10-11H,2-9H2,1H3.
What are the key properties of 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde?
4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde has a molecular weight of 276.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde is sourced from PubChem (CID 155060454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).