3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde

C13H18F2N2O — CID 106758434

IUPAC3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H18F2N2O/c1-9(2)17-7-11(8-18)12(16-17)10-3-5-13(14,15)6-4-10/h7-10H,3-6H2,1-2H3
InChIKeyVULNIOZWPMIJGR-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.57
Rot. Bonds3

About 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 106758434) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID106758434
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H18F2N2O/c1-9(2)17-7-11(8-18)12(16-17)10-3-5-13(14,15)6-4-10/h7-10H,3-6H2,1-2H3
InChIKeyVULNIOZWPMIJGR-UHFFFAOYSA-N
XLogP3.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.57
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 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 106758434) is 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(C2CCC(F)(F)CC2)n1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is VULNIOZWPMIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-9(2)17-7-11(8-18)12(16-17)10-3-5-13(14,15)6-4-10/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 106758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).