4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole

C12H10ClF3N2 — CID 66436395

IUPAC4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cccc(-n2ncc(CCl)c2C(F)(F)F)c1
InChIInChI=1S/C12H10ClF3N2/c1-8-3-2-4-10(5-8)18-11(12(14,15)16)9(6-13)7-17-18/h2-5,7H,6H2,1H3
InChIKeyGBKMEERZNLVNEI-UHFFFAOYSA-N
MW274.67 g/mol
LogP3.94
Rot. Bonds2

About 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole

4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 66436395) has the molecular formula C12H10ClF3N2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID66436395
Molecular FormulaC12H10ClF3N2
Molecular Weight274.67 g/mol
Exact Mass274.05
IUPAC Name4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cccc(-n2ncc(CCl)c2C(F)(F)F)c1
InChIInChI=1S/C12H10ClF3N2/c1-8-3-2-4-10(5-8)18-11(12(14,15)16)9(6-13)7-17-18/h2-5,7H,6H2,1H3
InChIKeyGBKMEERZNLVNEI-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole (CID 66436395) is 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole is Cc1cccc(-n2ncc(CCl)c2C(F)(F)F)c1.
What is the InChIKey of 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is GBKMEERZNLVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2/c1-8-3-2-4-10(5-8)18-11(12(14,15)16)9(6-13)7-17-18/h2-5,7H,6H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole?
4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 274.67 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66436395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).