1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde

C14H19F3N2O — CID 134466425

IUPAC1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC1CC[C@H](n2ncc(C=O)c2C(F)(F)F)CC1C
InChIInChI=1S/C14H19F3N2O/c1-3-10-4-5-12(6-9(10)2)19-13(14(15,16)17)11(8-20)7-18-19/h7-10,12H,3-6H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyFFBXLRCUQPAITL-CBINBANVSA-N
MW288.31 g/mol
LogP4.10
Rot. Bonds3

About 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde

1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 134466425) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID134466425
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC1CC[C@H](n2ncc(C=O)c2C(F)(F)F)CC1C
InChIInChI=1S/C14H19F3N2O/c1-3-10-4-5-12(6-9(10)2)19-13(14(15,16)17)11(8-20)7-18-19/h7-10,12H,3-6H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyFFBXLRCUQPAITL-CBINBANVSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.10
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 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 134466425) is 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde is CCC1CC[C@H](n2ncc(C=O)c2C(F)(F)F)CC1C.
What is the InChIKey of 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is FFBXLRCUQPAITL-CBINBANVSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-3-10-4-5-12(6-9(10)2)19-13(14(15,16)17)11(8-20)7-18-19/h7-10,12H,3-6H2,1-2H3/t9?,10?,12-/m0/s1.
What are the key properties of 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 288.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 134466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).