5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole

C6H6ClF3N2 — CID 12061631

IUPAC5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C6H6ClF3N2/c1-2-12-5(7)3-4(11-12)6(8,9)10/h3H,2H2,1H3
InChIKeyMHTSOARHEKSWRX-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.58
Rot. Bonds1

About 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole

5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole (PubChem CID 12061631) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole
PubChem CID12061631
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C6H6ClF3N2/c1-2-12-5(7)3-4(11-12)6(8,9)10/h3H,2H2,1H3
InChIKeyMHTSOARHEKSWRX-UHFFFAOYSA-N
XLogP2.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole (CID 12061631) is 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole?
The InChIKey is MHTSOARHEKSWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c1-2-12-5(7)3-4(11-12)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole?
5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole has a molecular weight of 198.58 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 12061631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).