3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid

C9H11F3N2O2 — CID 83389352

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H11F3N2O2/c1-5(3-8(15)16)6-4-7(9(10,11)12)13-14(6)2/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyDGFMPWBSJHCSJV-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.02
Rot. Bonds3

About 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid

3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid (PubChem CID 83389352) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid
PubChem CID83389352
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H11F3N2O2/c1-5(3-8(15)16)6-4-7(9(10,11)12)13-14(6)2/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyDGFMPWBSJHCSJV-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid (CID 83389352) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid is CC(CC(=O)O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid?
The InChIKey is DGFMPWBSJHCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(3-8(15)16)6-4-7(9(10,11)12)13-14(6)2/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid?
3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanoic acid is sourced from PubChem (CID 83389352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).