propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C9H11F3N2O2 — CID 60643569

IUPACpropan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(2)16-8(15)5-14-4-3-7(13-14)9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyBEAWBSOAKVYVCO-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.85
Rot. Bonds3

About propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 60643569) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID60643569
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Namepropan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(2)16-8(15)5-14-4-3-7(13-14)9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyBEAWBSOAKVYVCO-UHFFFAOYSA-N
XLogP1.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 60643569) is propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is CC(C)OC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is BEAWBSOAKVYVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6(2)16-8(15)5-14-4-3-7(13-14)9(10,11)12/h3-4,6H,5H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 236.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 60643569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).