3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole

C6H6ClF3N2 — CID 23392073

IUPAC3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1c(Cl)nn(C)c1C(F)(F)F
InChIInChI=1S/C6H6ClF3N2/c1-3-4(6(8,9)10)12(2)11-5(3)7/h1-2H3
InChIKeyOXYDLZRXNYZRME-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.40
Rot. Bonds

About 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole

3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole (PubChem CID 23392073) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole
PubChem CID23392073
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1c(Cl)nn(C)c1C(F)(F)F
InChIInChI=1S/C6H6ClF3N2/c1-3-4(6(8,9)10)12(2)11-5(3)7/h1-2H3
InChIKeyOXYDLZRXNYZRME-UHFFFAOYSA-N
XLogP2.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole (CID 23392073) is 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole is Cc1c(Cl)nn(C)c1C(F)(F)F.
What is the InChIKey of 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The InChIKey is OXYDLZRXNYZRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c1-3-4(6(8,9)10)12(2)11-5(3)7/h1-2H3.
What are the key properties of 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole has a molecular weight of 198.58 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-dimethyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23392073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).