5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

C12H8Cl2F2N2O3 — CID 87544758

IUPAC5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2F2N2O3/c1-18-12(5(4-19)10(17-18)11(15)16)21-9-3-8(20)6(13)2-7(9)14/h2-4,11,20H,1H3
InChIKeyZWOHIRTUSXIURZ-UHFFFAOYSA-N
MW337.11 g/mol
LogP3.97
Rot. Bonds4

About 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 87544758) has the molecular formula C12H8Cl2F2N2O3 and a molecular weight of 337.11 g/mol. Its IUPAC name is 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID87544758
Molecular FormulaC12H8Cl2F2N2O3
Molecular Weight337.11 g/mol
Exact Mass335.99
IUPAC Name5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2F2N2O3/c1-18-12(5(4-19)10(17-18)11(15)16)21-9-3-8(20)6(13)2-7(9)14/h2-4,11,20H,1H3
InChIKeyZWOHIRTUSXIURZ-UHFFFAOYSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 53.97
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)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (CID 87544758) is 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is Cn1nc(C(F)F)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is ZWOHIRTUSXIURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N2O3/c1-18-12(5(4-19)10(17-18)11(15)16)21-9-3-8(20)6(13)2-7(9)14/h2-4,11,20H,1H3.
What are the key properties of 5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
5-(2,4-dichloro-5-hydroxyphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 337.11 g/mol, XLogP of 3.97, 4 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)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87544758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).