5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H7Cl2F3N2O3 — CID 86638210

IUPAC5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-11(5(4-20)10(18-19)12(15,16)17)22-9-3-8(21)6(13)2-7(9)14/h2-4,21H,1H3
InChIKeyZIFLIDDOKWWCRC-UHFFFAOYSA-N
MW355.10 g/mol
LogP4.06
Rot. Bonds3

About 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 86638210) has the molecular formula C12H7Cl2F3N2O3 and a molecular weight of 355.10 g/mol. Its IUPAC name is 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID86638210
Molecular FormulaC12H7Cl2F3N2O3
Molecular Weight355.10 g/mol
Exact Mass353.98
IUPAC Name5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-11(5(4-20)10(18-19)12(15,16)17)22-9-3-8(21)6(13)2-7(9)14/h2-4,21H,1H3
InChIKeyZIFLIDDOKWWCRC-UHFFFAOYSA-N
XLogP4.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 86638210) is 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is ZIFLIDDOKWWCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O3/c1-19-11(5(4-20)10(18-19)12(15,16)17)22-9-3-8(21)6(13)2-7(9)14/h2-4,21H,1H3.
What are the key properties of 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 355.10 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 86638210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).