1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride

C7H6ClF3N2O — CID 123480848

IUPAC1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride
SMILESCc1nn(C)c(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c1-3-4(7(9,10)11)5(6(8)14)13(2)12-3/h1-2H3
InChIKeyOXDHFRZUTSMCSX-UHFFFAOYSA-N
MW226.58 g/mol
LogP2.13
Rot. Bonds1

About 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride

1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride (PubChem CID 123480848) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.58 g/mol. Its IUPAC name is 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride
PubChem CID123480848
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.58 g/mol
Exact Mass226.01
IUPAC Name1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride
SMILESCc1nn(C)c(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c1-3-4(7(9,10)11)5(6(8)14)13(2)12-3/h1-2H3
InChIKeyOXDHFRZUTSMCSX-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 52.13
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 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride?
The IUPAC name of 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride (CID 123480848) is 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride.
What is the SMILES notation for 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride?
The canonical SMILES for 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride is Cc1nn(C)c(C(=O)Cl)c1C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride?
The InChIKey is OXDHFRZUTSMCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c1-3-4(7(9,10)11)5(6(8)14)13(2)12-3/h1-2H3.
What are the key properties of 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride?
1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride has a molecular weight of 226.58 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl chloride is sourced from PubChem (CID 123480848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).