2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid

C11H6F6N4O2 — CID 134203402

IUPAC2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F
InChIInChI=1S/C11H6F6N4O2/c12-10(13,14)8-5(1-7(22)23)4-21(20-8)6-2-18-9(19-3-6)11(15,16)17/h2-4H,1H2,(H,22,23)
InChIKeyZJMGDQOMUQNLGK-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.33
Rot. Bonds3

About 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid

2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid (PubChem CID 134203402) has the molecular formula C11H6F6N4O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid
PubChem CID134203402
Molecular FormulaC11H6F6N4O2
Molecular Weight340.18 g/mol
Exact Mass340.04
IUPAC Name2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F
InChIInChI=1S/C11H6F6N4O2/c12-10(13,14)8-5(1-7(22)23)4-21(20-8)6-2-18-9(19-3-6)11(15,16)17/h2-4H,1H2,(H,22,23)
InChIKeyZJMGDQOMUQNLGK-UHFFFAOYSA-N
XLogP2.33
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid (CID 134203402) is 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid?
The InChIKey is ZJMGDQOMUQNLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N4O2/c12-10(13,14)8-5(1-7(22)23)4-21(20-8)6-2-18-9(19-3-6)11(15,16)17/h2-4H,1H2,(H,22,23).
What are the key properties of 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid?
2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid has a molecular weight of 340.18 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 134203402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).