5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C6H4ClF3N2O — CID 87617609

IUPAC5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)n[nH]c1CCl
InChIInChI=1S/C6H4ClF3N2O/c7-1-4-3(2-13)5(12-11-4)6(8,9)10/h2H,1H2,(H,11,12)
InChIKeyZRWFXJWENOWPQC-UHFFFAOYSA-N
MW212.56 g/mol
LogP1.98
Rot. Bonds2

About 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 87617609) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID87617609
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)n[nH]c1CCl
InChIInChI=1S/C6H4ClF3N2O/c7-1-4-3(2-13)5(12-11-4)6(8,9)10/h2H,1H2,(H,11,12)
InChIKeyZRWFXJWENOWPQC-UHFFFAOYSA-N
XLogP1.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3552888
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 684132
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 21202933
3-Chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 28875397
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 57146134
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 57203151
1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 69405212
3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 87169723
5-(chloromethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87289583
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
CID 87813993
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 88416690
3-(difluoromethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxamide
CID 90102522

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 87617609) is 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)n[nH]c1CCl.
What is the InChIKey of 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is ZRWFXJWENOWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c7-1-4-3(2-13)5(12-11-4)6(8,9)10/h2H,1H2,(H,11,12).
What are the key properties of 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 212.56 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 87617609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).