1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid

C8H6F6N2O2 — CID 87377999

IUPAC1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H6F6N2O2/c1-2-16-4(6(17)18)3(7(9,10)11)5(15-16)8(12,13)14/h2H2,1H3,(H,17,18)
InChIKeyQDSDYKJNSVTTTD-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.64
Rot. Bonds2

About 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid

1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 87377999) has the molecular formula C8H6F6N2O2 and a molecular weight of 276.14 g/mol. Its IUPAC name is 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID87377999
Molecular FormulaC8H6F6N2O2
Molecular Weight276.14 g/mol
Exact Mass276.03
IUPAC Name1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H6F6N2O2/c1-2-16-4(6(17)18)3(7(9,10)11)5(15-16)8(12,13)14/h2H2,1H3,(H,17,18)
InChIKeyQDSDYKJNSVTTTD-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid (CID 87377999) is 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid is CCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is QDSDYKJNSVTTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O2/c1-2-16-4(6(17)18)3(7(9,10)11)5(15-16)8(12,13)14/h2H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 276.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 87377999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).