5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C11H12ClF3N2O — CID 61270870

IUPAC5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(C2CCCCC2)c1Cl
InChIInChI=1S/C11H12ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyMZJJQLLHZKRTFM-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.87
Rot. Bonds2

About 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 61270870) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID61270870
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(C2CCCCC2)c1Cl
InChIInChI=1S/C11H12ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyMZJJQLLHZKRTFM-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.87
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 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 61270870) is 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)nn(C2CCCCC2)c1Cl.
What is the InChIKey of 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is MZJJQLLHZKRTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 280.68 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61270870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).