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

C6H3Cl2F3N2O — CID 14836867

IUPAC4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Cl
InChIInChI=1S/C6H3Cl2F3N2O/c1-13-3(5(8)14)2(7)4(12-13)6(9,10)11/h1H3
InChIKeyYLMDZKNGGYKKGN-UHFFFAOYSA-N
MW247.00 g/mol
LogP2.47
Rot. Bonds1

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

4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride (PubChem CID 14836867) has the molecular formula C6H3Cl2F3N2O and a molecular weight of 247.00 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
PubChem CID14836867
Molecular FormulaC6H3Cl2F3N2O
Molecular Weight247.00 g/mol
Exact Mass245.96
IUPAC Name4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Cl
InChIInChI=1S/C6H3Cl2F3N2O/c1-13-3(5(8)14)2(7)4(12-13)6(9,10)11/h1H3
InChIKeyYLMDZKNGGYKKGN-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride?
The IUPAC name of 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride (CID 14836867) is 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Cl.
What is the InChIKey of 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride?
The InChIKey is YLMDZKNGGYKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2F3N2O/c1-13-3(5(8)14)2(7)4(12-13)6(9,10)11/h1H3.
What are the key properties of 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride?
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-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 4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride is sourced from PubChem (CID 14836867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).