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

C6H4ClF3N2O — CID 21202933

IUPAC5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
SMILESCc1[nH]nc(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C6H4ClF3N2O/c1-2-3(5(7)13)4(12-11-2)6(8,9)10/h1H3,(H,11,12)
InChIKeySKOMHPOCRHJLCU-UHFFFAOYSA-N
MW212.56 g/mol
LogP2.12
Rot. Bonds1

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

5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (PubChem CID 21202933) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
PubChem CID21202933
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
SMILESCc1[nH]nc(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C6H4ClF3N2O/c1-2-3(5(7)13)4(12-11-2)6(8,9)10/h1H3,(H,11,12)
InChIKeySKOMHPOCRHJLCU-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (CID 21202933) is 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride is Cc1[nH]nc(C(F)(F)F)c1C(=O)Cl.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
The InChIKey is SKOMHPOCRHJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c1-2-3(5(7)13)4(12-11-2)6(8,9)10/h1H3,(H,11,12).
What are the key properties of 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride has a molecular weight of 212.56 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride is sourced from PubChem (CID 21202933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).