4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde

C16H24N2O — CID 154682842

IUPAC4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCC(C)c1cc(C23CCC(C=O)(CC2)CC3)n(C)n1
InChIInChI=1S/C16H24N2O/c1-12(2)13-10-14(18(3)17-13)16-7-4-15(11-19,5-8-16)6-9-16/h10-12H,4-9H2,1-3H3
InChIKeyZZFBEPQIQPJMTR-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.33
Rot. Bonds3

About 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde

4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde (PubChem CID 154682842) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde.

Molecular Properties

Compound Name4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde
PubChem CID154682842
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCC(C)c1cc(C23CCC(C=O)(CC2)CC3)n(C)n1
InChIInChI=1S/C16H24N2O/c1-12(2)13-10-14(18(3)17-13)16-7-4-15(11-19,5-8-16)6-9-16/h10-12H,4-9H2,1-3H3
InChIKeyZZFBEPQIQPJMTR-UHFFFAOYSA-N
XLogP3.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
The IUPAC name of 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde (CID 154682842) is 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde.
What is the SMILES notation for 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
The canonical SMILES for 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde is CC(C)c1cc(C23CCC(C=O)(CC2)CC3)n(C)n1.
What is the InChIKey of 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
The InChIKey is ZZFBEPQIQPJMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12(2)13-10-14(18(3)17-13)16-7-4-15(11-19,5-8-16)6-9-16/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde has a molecular weight of 260.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde is sourced from PubChem (CID 154682842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).