1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole

C9H13F3N2 — CID 70988309

IUPAC1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCCc1c(C(F)(F)F)nn(CC)c1C
InChIInChI=1S/C9H13F3N2/c1-4-7-6(3)14(5-2)13-8(7)9(10,11)12/h4-5H2,1-3H3
InChIKeyOSMCVBQKLJHANA-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.79
Rot. Bonds2

About 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole

1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 70988309) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole
PubChem CID70988309
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCCc1c(C(F)(F)F)nn(CC)c1C
InChIInChI=1S/C9H13F3N2/c1-4-7-6(3)14(5-2)13-8(7)9(10,11)12/h4-5H2,1-3H3
InChIKeyOSMCVBQKLJHANA-UHFFFAOYSA-N
XLogP2.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole (CID 70988309) is 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole is CCc1c(C(F)(F)F)nn(CC)c1C.
What is the InChIKey of 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is OSMCVBQKLJHANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-4-7-6(3)14(5-2)13-8(7)9(10,11)12/h4-5H2,1-3H3.
What are the key properties of 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole?
1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-5-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70988309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).