5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

C12H10ClFN2O2 — CID 55258226

IUPAC5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccc(F)c(Cl)c2)c1C=O
InChIInChI=1S/C12H10ClFN2O2/c1-7-9(6-17)12(16(2)15-7)18-8-3-4-11(14)10(13)5-8/h3-6H,1-2H3
InChIKeyHLTXMUCSVUWVAB-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.13
Rot. Bonds3

About 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 55258226) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID55258226
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccc(F)c(Cl)c2)c1C=O
InChIInChI=1S/C12H10ClFN2O2/c1-7-9(6-17)12(16(2)15-7)18-8-3-4-11(14)10(13)5-8/h3-6H,1-2H3
InChIKeyHLTXMUCSVUWVAB-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (CID 55258226) is 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(Oc2ccc(F)c(Cl)c2)c1C=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is HLTXMUCSVUWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-7-9(6-17)12(16(2)15-7)18-8-3-4-11(14)10(13)5-8/h3-6H,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 268.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 55258226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).