5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole

C12H10ClF3N2 — CID 21082224

IUPAC5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCl
InChIInChI=1S/C12H10ClF3N2/c1-18-10(7-13)6-11(17-18)8-2-4-9(5-3-8)12(14,15)16/h2-6H,7H2,1H3
InChIKeyQOHLZARYMUESPH-UHFFFAOYSA-N
MW274.67 g/mol
LogP3.84
Rot. Bonds2

About 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole

5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 21082224) has the molecular formula C12H10ClF3N2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID21082224
Molecular FormulaC12H10ClF3N2
Molecular Weight274.67 g/mol
Exact Mass274.05
IUPAC Name5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCl
InChIInChI=1S/C12H10ClF3N2/c1-18-10(7-13)6-11(17-18)8-2-4-9(5-3-8)12(14,15)16/h2-6H,7H2,1H3
InChIKeyQOHLZARYMUESPH-UHFFFAOYSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201
5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
CID 44818483
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
1-methyl-N-(thiophen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 58907097
1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone
CID 70791404
5-ethyl-1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazole
CID 70791508
2-bromo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
CID 57468624
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]aniline
CID 89018490
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
3-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 175294530
3-ethyl-2-methyl-6-(trifluoromethyl)indazole
CID 59514322
2-chloro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 41247209

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole (CID 21082224) is 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole is Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is QOHLZARYMUESPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2/c1-18-10(7-13)6-11(17-18)8-2-4-9(5-3-8)12(14,15)16/h2-6H,7H2,1H3.
What are the key properties of 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole?
5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 274.67 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 21082224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).