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

C12H16ClF3N4 — CID 54240123

IUPAC4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)n(C)n1.Cc1nn(C)c(C)c1Cl
InChIInChI=1S/C6H9ClN2.C6H7F3N2/c1-4-6(7)5(2)9(3)8-4;1-4-3-5(6(7,8)9)11(2)10-4/h1-3H3;3H,1-2H3
InChIKeyQPKROUPLHGBYEZ-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.44
Rot. Bonds

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

4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole (PubChem CID 54240123) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole
PubChem CID54240123
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)n(C)n1.Cc1nn(C)c(C)c1Cl
InChIInChI=1S/C6H9ClN2.C6H7F3N2/c1-4-6(7)5(2)9(3)8-4;1-4-3-5(6(7,8)9)11(2)10-4/h1-3H3;3H,1-2H3
InChIKeyQPKROUPLHGBYEZ-UHFFFAOYSA-N
XLogP3.44
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole (CID 54240123) is 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole is Cc1cc(C(F)(F)F)n(C)n1.Cc1nn(C)c(C)c1Cl.
What is the InChIKey of 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole?
The InChIKey is QPKROUPLHGBYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2.C6H7F3N2/c1-4-6(7)5(2)9(3)8-4;1-4-3-5(6(7,8)9)11(2)10-4/h1-3H3;3H,1-2H3.
What are the key properties of 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole?
4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole has a molecular weight of 308.74 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3,5-trimethylpyrazole;1,3-dimethyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 54240123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).