4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

C11H13F3N2O — CID 176652660

IUPAC4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h5-9H,1-4H2
InChIKeyFHSPZLLPGLVGHR-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.83
Rot. Bonds2

About 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 176652660) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
PubChem CID176652660
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h5-9H,1-4H2
InChIKeyFHSPZLLPGLVGHR-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.83
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-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (CID 176652660) is 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The InChIKey is FHSPZLLPGLVGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h5-9H,1-4H2.
What are the key properties of 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 246.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 176652660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).