5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

C6H3Cl2F3N2O — CID 2794585

IUPAC5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESCn1nc(C(F)(F)F)c(C(=O)Cl)c1Cl
InChIInChI=1S/C6H3Cl2F3N2O/c1-13-4(7)2(5(8)14)3(12-13)6(9,10)11/h1H3
InChIKeyYGIMKPAWLFTFLV-UHFFFAOYSA-N
MW247.00 g/mol
LogP2.47
Rot. Bonds1

About 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 2794585) has the molecular formula C6H3Cl2F3N2O and a molecular weight of 247.00 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID2794585
Molecular FormulaC6H3Cl2F3N2O
Molecular Weight247.00 g/mol
Exact Mass245.96
IUPAC Name5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESCn1nc(C(F)(F)F)c(C(=O)Cl)c1Cl
InChIInChI=1S/C6H3Cl2F3N2O/c1-13-4(7)2(5(8)14)3(12-13)6(9,10)11/h1H3
InChIKeyYGIMKPAWLFTFLV-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.00
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-1,3-dimethylpyrazole-4-carboxaldehyde
CID 2777397
5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 1474979
5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride
CID 11745492
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1478459
5-chloro-N,N,1-trimethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329180
5-chloro-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 126995133
1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-ethanone
CID 2783021
5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride
CID 10866879
5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 17984268
5-Chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-carboxamide
CID 19080724
5-Chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxaldehyde
CID 19080746
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 19754692

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 2794585) is 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is Cn1nc(C(F)(F)F)c(C(=O)Cl)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is YGIMKPAWLFTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2F3N2O/c1-13-4(7)2(5(8)14)3(12-13)6(9,10)11/h1H3.
What are the key properties of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 247.00 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 2794585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).