3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride

C6H4Cl2F2N2O — CID 135283291

IUPAC3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)(F)Cl)n1
InChIInChI=1S/C6H4Cl2F2N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3
InChIKeyUZDBBLYQZGKJCW-UHFFFAOYSA-N
MW229.01 g/mol
LogP2.09
Rot. Bonds2

About 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride

3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride (PubChem CID 135283291) has the molecular formula C6H4Cl2F2N2O and a molecular weight of 229.01 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride
PubChem CID135283291
Molecular FormulaC6H4Cl2F2N2O
Molecular Weight229.01 g/mol
Exact Mass227.97
IUPAC Name3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)(F)Cl)n1
InChIInChI=1S/C6H4Cl2F2N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3
InChIKeyUZDBBLYQZGKJCW-UHFFFAOYSA-N
XLogP2.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.01
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 87377838
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
CID 123615919
1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
1-methyl-N-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78890303
N'-(4-ethylbenzoyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 78901856
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
CID 67020523
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
CID 68787226
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole;ethane
CID 177147966
3-(1-methylazetidin-3-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
CID 157183170
N-(4-tert-butylphenyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86828280
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 111561271
N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159994113

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride (CID 135283291) is 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride is Cn1cc(C(=O)Cl)c(C(F)(F)Cl)n1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride?
The InChIKey is UZDBBLYQZGKJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2F2N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3.
What are the key properties of 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride?
3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride has a molecular weight of 229.01 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 135283291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).