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

C6H6ClFN2O — CID 86621006

IUPAC3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(CF)n1
InChIInChI=1S/C6H6ClFN2O/c1-10-3-4(6(7)11)5(2-8)9-10/h3H,2H2,1H3
InChIKeyWJXHRWQMLZVMSB-UHFFFAOYSA-N
MW176.58 g/mol
LogP1.27
Rot. Bonds2

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

3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride (PubChem CID 86621006) has the molecular formula C6H6ClFN2O and a molecular weight of 176.58 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride
PubChem CID86621006
Molecular FormulaC6H6ClFN2O
Molecular Weight176.58 g/mol
Exact Mass176.02
IUPAC Name3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(CF)n1
InChIInChI=1S/C6H6ClFN2O/c1-10-3-4(6(7)11)5(2-8)9-10/h3H,2H2,1H3
InChIKeyWJXHRWQMLZVMSB-UHFFFAOYSA-N
XLogP1.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.58
LogP ≤ 51.27
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

1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 22374064
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 46928351
1,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 579643
1-ethyl-3-methyl-1H-pyrazole-4-carbaldehyde
CID 573203
1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 847285
1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 665356
3-(Difluoromethyl)-1-methyl-1 H-pyrazole-4-carbonyl chloride
CID 15340110
1-Ethyl-5-methyl-1H-pyrazole-4-carbaldehyde
CID 573204
3-Methyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 19620841
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 19622851
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 53302064
5-(Difluoromethyl)-1-methyl-1h-pyrazole-4-carbaldehyde
CID 53405923

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride (CID 86621006) is 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride is Cn1cc(C(=O)Cl)c(CF)n1.
What is the InChIKey of 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
The InChIKey is WJXHRWQMLZVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2O/c1-10-3-4(6(7)11)5(2-8)9-10/h3H,2H2,1H3.
What are the key properties of 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride?
3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride has a molecular weight of 176.58 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 86621006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).