3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

C9H11F3N2O2 — CID 63074800

IUPAC3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCC(CC(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-2-6(5-8(15)16)14-4-3-7(13-14)9(10,11)12/h3-4,6H,2,5H2,1H3,(H,15,16)
InChIKeyIHTBJZZGEILSDT-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.33
Rot. Bonds4

About 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 63074800) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID63074800
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCC(CC(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-2-6(5-8(15)16)14-4-3-7(13-14)9(10,11)12/h3-4,6H,2,5H2,1H3,(H,15,16)
InChIKeyIHTBJZZGEILSDT-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 63074800) is 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CCC(CC(=O)O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is IHTBJZZGEILSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-6(5-8(15)16)14-4-3-7(13-14)9(10,11)12/h3-4,6H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 63074800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).