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

C6H6ClF3N2 — CID 20616026

IUPAC4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C6H6ClF3N2/c1-3-4(7)5(6(8,9)10)12(2)11-3/h1-2H3
InChIKeyFBBFAUDIRSBUMW-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.40
Rot. Bonds

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

4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole (PubChem CID 20616026) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
PubChem CID20616026
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C6H6ClF3N2/c1-3-4(7)5(6(8,9)10)12(2)11-3/h1-2H3
InChIKeyFBBFAUDIRSBUMW-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 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole (CID 20616026) is 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole is Cc1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole?
The InChIKey is FBBFAUDIRSBUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c1-3-4(7)5(6(8,9)10)12(2)11-3/h1-2H3.
What are the key properties of 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole?
4-chloro-1,3-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 4-chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 20616026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).