3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride

C6H5ClF2N2O — CID 15340110

IUPAC3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)F)n1
InChIInChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3
InChIKeyMZGPCLIDFPCPTI-UHFFFAOYSA-N
MW194.57 g/mol
LogP1.74
Rot. Bonds2

About 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride

3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride (PubChem CID 15340110) has the molecular formula C6H5ClF2N2O and a molecular weight of 194.57 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride
PubChem CID15340110
Molecular FormulaC6H5ClF2N2O
Molecular Weight194.57 g/mol
Exact Mass194.01
IUPAC Name3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)F)n1
InChIInChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3
InChIKeyMZGPCLIDFPCPTI-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride (CID 15340110) is 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride is Cn1cc(C(=O)Cl)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
The InChIKey is MZGPCLIDFPCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3.
What are the key properties of 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride has a molecular weight of 194.57 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 15340110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).