5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde

C13H10ClF3N2O2 — CID 171832442

IUPAC5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde
SMILESCCn1nc(Cl)c(Oc2cccc(C(F)(F)F)c2)c1C=O
InChIInChI=1S/C13H10ClF3N2O2/c1-2-19-10(7-20)11(12(14)18-19)21-9-5-3-4-8(6-9)13(15,16)17/h3-7H,2H2,1H3
InChIKeyDPWBGJOYSAKFTJ-UHFFFAOYSA-N
MW318.68 g/mol
LogP4.18
Rot. Bonds4

About 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde

5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde (PubChem CID 171832442) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde
PubChem CID171832442
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde
SMILESCCn1nc(Cl)c(Oc2cccc(C(F)(F)F)c2)c1C=O
InChIInChI=1S/C13H10ClF3N2O2/c1-2-19-10(7-20)11(12(14)18-19)21-9-5-3-4-8(6-9)13(15,16)17/h3-7H,2H2,1H3
InChIKeyDPWBGJOYSAKFTJ-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
1-ethyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-5-amine
CID 117216049
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxylic acid
CID 157036894
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
CID 142698843
5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 62318818
[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213829
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde
CID 19621706
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde?
The IUPAC name of 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde (CID 171832442) is 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde?
The canonical SMILES for 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde is CCn1nc(Cl)c(Oc2cccc(C(F)(F)F)c2)c1C=O.
What is the InChIKey of 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde?
The InChIKey is DPWBGJOYSAKFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-2-19-10(7-20)11(12(14)18-19)21-9-5-3-4-8(6-9)13(15,16)17/h3-7H,2H2,1H3.
What are the key properties of 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde?
5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde has a molecular weight of 318.68 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde is sourced from PubChem (CID 171832442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).