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

C6H4ClF3N2O — CID 2794581

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)(F)F)n1
InChIInChI=1S/C6H4ClF3N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3
InChIKeyKFKVECZQALNWSR-UHFFFAOYSA-N
MW212.56 g/mol
LogP1.82
Rot. Bonds1

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

1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 2794581) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID2794581
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)(F)F)n1
InChIInChI=1S/C6H4ClF3N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3
InChIKeyKFKVECZQALNWSR-UHFFFAOYSA-N
XLogP1.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 51.82
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
1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 665356
3-(Difluoromethyl)-1-methyl-1 H-pyrazole-4-carbonyl chloride
CID 15340110
1-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethan-1-one
CID 10877965
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
1-(3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 59942311
2-chloro-1-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]ethan-1-one
CID 137952012
1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 11008484
2,2,2-trifluoro-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one
CID 14968238

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 2794581) is 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is Cn1cc(C(=O)Cl)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is KFKVECZQALNWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 212.56 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 2794581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).