4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

C9H11F3N2O2 — CID 62213271

IUPAC4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCC(CCC(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(2-3-8(15)16)14-5-4-7(13-14)9(10,11)12/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyMYRKIEYPDIVHSN-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.33
Rot. Bonds4

About 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 62213271) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID62213271
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCC(CCC(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(2-3-8(15)16)14-5-4-7(13-14)9(10,11)12/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyMYRKIEYPDIVHSN-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 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 62213271) is 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CC(CCC(=O)O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is MYRKIEYPDIVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6(2-3-8(15)16)14-5-4-7(13-14)9(10,11)12/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
4-[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 4-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 62213271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).