1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole

C7H9F3N2 — CID 20686646

IUPAC1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole
SMILESCCn1ncc(C)c1C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-3-12-6(7(8,9)10)5(2)4-11-12/h4H,3H2,1-2H3
InChIKeyMXVNYMOHJGDNAS-UHFFFAOYSA-N
MW178.16 g/mol
LogP2.23
Rot. Bonds1

About 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole

1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 20686646) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole
PubChem CID20686646
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole
SMILESCCn1ncc(C)c1C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-3-12-6(7(8,9)10)5(2)4-11-12/h4H,3H2,1-2H3
InChIKeyMXVNYMOHJGDNAS-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole (CID 20686646) is 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole is CCn1ncc(C)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is MXVNYMOHJGDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-3-12-6(7(8,9)10)5(2)4-11-12/h4H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole?
1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 178.16 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 20686646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).