2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C9H11F3N2O2 — CID 19576698

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C9H11F3N2O2/c1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h4,6H,3H2,1-2H3,(H,15,16)
InChIKeyXKONCEKLNBIPLF-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.25
Rot. Bonds3

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 19576698) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID19576698
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C9H11F3N2O2/c1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h4,6H,3H2,1-2H3,(H,15,16)
InChIKeyXKONCEKLNBIPLF-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 19576698) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is XKONCEKLNBIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h4,6H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 19576698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).