1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde

C17H12ClFN2O — CID 674618

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C17H12ClFN2O/c18-15-7-4-8-16(19)14(15)10-21-9-13(11-22)17(20-21)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyKJYMCEARQQAZDU-UHFFFAOYSA-N
MW314.75 g/mol
LogP4.20
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde

1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 674618) has the molecular formula C17H12ClFN2O and a molecular weight of 314.75 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID674618
Molecular FormulaC17H12ClFN2O
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C17H12ClFN2O/c18-15-7-4-8-16(19)14(15)10-21-9-13(11-22)17(20-21)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyKJYMCEARQQAZDU-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde
CID 555820
1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 2063316
1-(4-Chlorophenyl)-3-phenyl-1H-pyrazole-4-carboxaldehyde
CID 3775241
3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 703492
3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 700989
1-benzyl-3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde
CID 2446579
5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CID 2763644
3-Phenyl-1-P-tolyl-1H-pyrazole-4-carbaldehyde
CID 3827316
1-benzyl-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carbaldehyde
CID 2535163
3-Phenyl-1-(phenylmethyl)-1H-pyrazole-4-carboxaldehyde
CID 2973279
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
CID 2063317
5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 53248948

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde (CID 674618) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is KJYMCEARQQAZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O/c18-15-7-4-8-16(19)14(15)10-21-9-13(11-22)17(20-21)12-5-2-1-3-6-12/h1-9,11H,10H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 314.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 674618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).