3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride

C12H8ClF3N2O — CID 118392804

IUPAC3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
SMILESCn1ccc(-c2cc(C(=O)Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N2O/c1-18-5-4-10(17-18)8-6-7(11(13)19)2-3-9(8)12(14,15)16/h2-6H,1H3
InChIKeyNNBZUHHUYBLWIC-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.48
Rot. Bonds2

About 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride

3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride (PubChem CID 118392804) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
PubChem CID118392804
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
SMILESCn1ccc(-c2cc(C(=O)Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N2O/c1-18-5-4-10(17-18)8-6-7(11(13)19)2-3-9(8)12(14,15)16/h2-6H,1H3
InChIKeyNNBZUHHUYBLWIC-UHFFFAOYSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.48
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

methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
4-methyl-3-(1-methylpyrazol-3-yl)benzoic acid
CID 103131524
3-(1-methylpyrazol-3-yl)-N-(5-phenyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzamide
CID 118392902
3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
CID 118392441
N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide
CID 118395445
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709
3-(1-methylpyrazol-3-yl)-N-(2-phenylimidazo[1,2-b]pyridazin-3-yl)-4-(trifluoromethyl)benzamide
CID 118395423
N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134617336
N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609283
3-(1-methylpyrazol-3-yl)-N-[3-(3-oxo-2H-pyridin-6-yl)-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 152817818

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride (CID 118392804) is 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride is Cn1ccc(-c2cc(C(=O)Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is NNBZUHHUYBLWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c1-18-5-4-10(17-18)8-6-7(11(13)19)2-3-9(8)12(14,15)16/h2-6H,1H3.
What are the key properties of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride?
3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 288.66 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 118392804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).