ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate

C11H15F3N2O2 — CID 58242751

IUPACethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-16-9(11(12,13)14)5-8(15-16)7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyIQGGTFIVKWPPDZ-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 58242751) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID58242751
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nameethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-16-9(11(12,13)14)5-8(15-16)7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyIQGGTFIVKWPPDZ-UHFFFAOYSA-N
XLogP2.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 58242751) is ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(C)C)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is IQGGTFIVKWPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-16-9(11(12,13)14)5-8(15-16)7(2)3/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 264.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 58242751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).