1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde

C17H19FN2O — CID 61270878

IUPAC1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCCC2)nc1-c1cccc(F)c1
InChIInChI=1S/C17H19FN2O/c18-15-7-5-6-13(10-15)17-14(12-21)11-20(19-17)16-8-3-1-2-4-9-16/h5-7,10-12,16H,1-4,8-9H2
InChIKeySMIUDSCVXZZMPI-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.40
Rot. Bonds3

About 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde

1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 61270878) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID61270878
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCCC2)nc1-c1cccc(F)c1
InChIInChI=1S/C17H19FN2O/c18-15-7-5-6-13(10-15)17-14(12-21)11-20(19-17)16-8-3-1-2-4-9-16/h5-7,10-12,16H,1-4,8-9H2
InChIKeySMIUDSCVXZZMPI-UHFFFAOYSA-N
XLogP4.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.40
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-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde (CID 61270878) is 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(C2CCCCCC2)nc1-c1cccc(F)c1.
What is the InChIKey of 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is SMIUDSCVXZZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c18-15-7-5-6-13(10-15)17-14(12-21)11-20(19-17)16-8-3-1-2-4-9-16/h5-7,10-12,16H,1-4,8-9H2.
What are the key properties of 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde?
1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 286.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(3-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).