1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde

C16H22F2N2O — CID 106758454

IUPAC1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCC2)nc1C1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N2O/c17-16(18)8-6-12(7-9-16)15-13(11-21)10-20(19-15)14-4-2-1-3-5-14/h10-12,14H,1-9H2
InChIKeyFJWKNCFIBIDIIX-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.49
Rot. Bonds3

About 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde

1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde (PubChem CID 106758454) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde
PubChem CID106758454
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCC2)nc1C1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N2O/c17-16(18)8-6-12(7-9-16)15-13(11-21)10-20(19-15)14-4-2-1-3-5-14/h10-12,14H,1-9H2
InChIKeyFJWKNCFIBIDIIX-UHFFFAOYSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.49
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-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde (CID 106758454) is 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde is O=Cc1cn(C2CCCCC2)nc1C1CCC(F)(F)CC1.
What is the InChIKey of 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde?
The InChIKey is FJWKNCFIBIDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c17-16(18)8-6-12(7-9-16)15-13(11-21)10-20(19-15)14-4-2-1-3-5-14/h10-12,14H,1-9H2.
What are the key properties of 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde?
1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde has a molecular weight of 296.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).