2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

C9H11F3N2O2 — CID 67531308

IUPAC2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESCc1cn(CC(F)(F)F)nc1C(C)C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5-3-14(4-9(10,11)12)13-7(5)6(2)8(15)16/h3,6H,4H2,1-2H3,(H,15,16)
InChIKeyIVRAASXDMSYBRA-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.94
Rot. Bonds3

About 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (PubChem CID 67531308) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
PubChem CID67531308
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESCc1cn(CC(F)(F)F)nc1C(C)C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5-3-14(4-9(10,11)12)13-7(5)6(2)8(15)16/h3,6H,4H2,1-2H3,(H,15,16)
InChIKeyIVRAASXDMSYBRA-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (CID 67531308) is 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is Cc1cn(CC(F)(F)F)nc1C(C)C(=O)O.
What is the InChIKey of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The InChIKey is IVRAASXDMSYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-3-14(4-9(10,11)12)13-7(5)6(2)8(15)16/h3,6H,4H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 67531308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).