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

C8H7F3N2O4 — CID 121213295

IUPAC2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCOC(=O)c1cn(CC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-17-7(16)4-2-13(3-5(14)15)12-6(4)8(9,10)11/h2H,3H2,1H3,(H,14,15)
InChIKeyFMWULACDRGRNEH-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.77
Rot. Bonds3

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

2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 121213295) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID121213295
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCOC(=O)c1cn(CC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-17-7(16)4-2-13(3-5(14)15)12-6(4)8(9,10)11/h2H,3H2,1H3,(H,14,15)
InChIKeyFMWULACDRGRNEH-UHFFFAOYSA-N
XLogP0.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 121213295) is 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is COC(=O)c1cn(CC(=O)O)nc1C(F)(F)F.
What is the InChIKey of 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is FMWULACDRGRNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-17-7(16)4-2-13(3-5(14)15)12-6(4)8(9,10)11/h2H,3H2,1H3,(H,14,15).
What are the key properties of 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 252.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 121213295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).