5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

C11H8ClFN2O2 — CID 118538035

IUPAC5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(F)cc2Cl)c(C=O)c1=O
InChIInChI=1S/C11H8ClFN2O2/c1-15-11(17)8(5-16)10(14-15)7-3-2-6(13)4-9(7)12/h2-5,14H,1H3
InChIKeyYYPBNAWFZIEENU-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.99
Rot. Bonds2

About 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538035) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538035
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(F)cc2Cl)c(C=O)c1=O
InChIInChI=1S/C11H8ClFN2O2/c1-15-11(17)8(5-16)10(14-15)7-3-2-6(13)4-9(7)12/h2-5,14H,1H3
InChIKeyYYPBNAWFZIEENU-UHFFFAOYSA-N
XLogP1.99
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloro-phenyl)-2-methyl-2H-pyrazol-3-ol
CID 23150870
4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 172435879
5-(4-chloro-2-fluorophenyl)-1-methyl-1H-pyrazol-3-ol
CID 22481079
1-Methyl-5-hydroxy-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11736296
5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one
CID 12859035
5-(4-Chloro-2-fluoro-5-methylphenyl)-1,2-dihydro-2-methyl-3H-pyrazol-3-one
CID 21266768
2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 22769258
5-(4-Chloro-2-fluorophenyl)-4-methyl-1,2-dihydropyrazol-3-one
CID 57110587
5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685379
5-(4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685381
5-(2-chloro-4-fluorophenyl)-2-methyl-1H-pyrazol-3-one
CID 118538012
5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538046

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538035) is 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is Cn1[nH]c(-c2ccc(F)cc2Cl)c(C=O)c1=O.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is YYPBNAWFZIEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-15-11(17)8(5-16)10(14-15)7-3-2-6(13)4-9(7)12/h2-5,14H,1H3.
What are the key properties of 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 254.65 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).