5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde

C18H13ClF2N2O — CID 143740692

IUPAC5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCc1c(F)ccc(-c2nn(C)c(-c3ccc(Cl)cc3)c2C=O)c1F
InChIInChI=1S/C18H13ClF2N2O/c1-10-15(20)8-7-13(16(10)21)17-14(9-24)18(23(2)22-17)11-3-5-12(19)6-4-11/h3-9H,1-2H3
InChIKeyXTQAXESWLDLFBY-UHFFFAOYSA-N
MW346.76 g/mol
LogP4.81
Rot. Bonds3

About 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde

5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 143740692) has the molecular formula C18H13ClF2N2O and a molecular weight of 346.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID143740692
Molecular FormulaC18H13ClF2N2O
Molecular Weight346.76 g/mol
Exact Mass346.07
IUPAC Name5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCc1c(F)ccc(-c2nn(C)c(-c3ccc(Cl)cc3)c2C=O)c1F
InChIInChI=1S/C18H13ClF2N2O/c1-10-15(20)8-7-13(16(10)21)17-14(9-24)18(23(2)22-17)11-3-5-12(19)6-4-11/h3-9H,1-2H3
InChIKeyXTQAXESWLDLFBY-UHFFFAOYSA-N
XLogP4.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.81
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 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde (CID 143740692) is 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde is Cc1c(F)ccc(-c2nn(C)c(-c3ccc(Cl)cc3)c2C=O)c1F.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is XTQAXESWLDLFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O/c1-10-15(20)8-7-13(16(10)21)17-14(9-24)18(23(2)22-17)11-3-5-12(19)6-4-11/h3-9H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde?
5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 346.76 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2,4-difluoro-3-methylphenyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 143740692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).