1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole

C11H10F6N4O2 — CID 159276550

IUPAC1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole
SMILESCCn1nc(C(F)(F)F)cc1C(=O)O.FC(F)(F)c1ccn[nH]1
InChIInChI=1S/C7H7F3N2O2.C4H3F3N2/c1-2-12-4(6(13)14)3-5(11-12)7(8,9)10;5-4(6,7)3-1-2-8-9-3/h3H,2H2,1H3,(H,13,14);1-2H,(H,8,9)
InChIKeyKYJLEZQWGFCGRP-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.05
Rot. Bonds2

About 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole

1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole (PubChem CID 159276550) has the molecular formula C11H10F6N4O2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole
PubChem CID159276550
Molecular FormulaC11H10F6N4O2
Molecular Weight344.22 g/mol
Exact Mass344.07
IUPAC Name1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole
SMILESCCn1nc(C(F)(F)F)cc1C(=O)O.FC(F)(F)c1ccn[nH]1
InChIInChI=1S/C7H7F3N2O2.C4H3F3N2/c1-2-12-4(6(13)14)3-5(11-12)7(8,9)10;5-4(6,7)3-1-2-8-9-3/h3H,2H2,1H3,(H,13,14);1-2H,(H,8,9)
InChIKeyKYJLEZQWGFCGRP-UHFFFAOYSA-N
XLogP3.05
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole (CID 159276550) is 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole is CCn1nc(C(F)(F)F)cc1C(=O)O.FC(F)(F)c1ccn[nH]1.
What is the InChIKey of 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is KYJLEZQWGFCGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2.C4H3F3N2/c1-2-12-4(6(13)14)3-5(11-12)7(8,9)10;5-4(6,7)3-1-2-8-9-3/h3H,2H2,1H3,(H,13,14);1-2H,(H,8,9).
What are the key properties of 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole?
1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 344.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 159276550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).