2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

C9H10ClF3N2O2 — CID 118104929

IUPAC2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2O2/c1-2-3-6(8(16)17)15-4-5(10)7(14-15)9(11,12)13/h4,6H,2-3H2,1H3,(H,16,17)
InChIKeyRZNJYTDPHFVBRJ-UHFFFAOYSA-N
MW270.64 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 118104929) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID118104929
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2O2/c1-2-3-6(8(16)17)15-4-5(10)7(14-15)9(11,12)13/h4,6H,2-3H2,1H3,(H,16,17)
InChIKeyRZNJYTDPHFVBRJ-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 118104929) is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CCCC(C(=O)O)n1cc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is RZNJYTDPHFVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c1-2-3-6(8(16)17)15-4-5(10)7(14-15)9(11,12)13/h4,6H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 270.64 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 118104929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).