ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate

C19H22F3N3O2 — CID 118550959

IUPACethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc(C(F)(F)F)ccc2C2CCNCC2)cn1
InChIInChI=1S/C19H22F3N3O2/c1-2-27-18(26)12-25-11-14(10-24-25)17-9-15(19(20,21)22)3-4-16(17)13-5-7-23-8-6-13/h3-4,9-11,13,23H,2,5-8,12H2,1H3
InChIKeyZLKFWBQEZKCKTJ-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate

ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 118550959) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
PubChem CID118550959
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nameethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc(C(F)(F)F)ccc2C2CCNCC2)cn1
InChIInChI=1S/C19H22F3N3O2/c1-2-27-18(26)12-25-11-14(10-24-25)17-9-15(19(20,21)22)3-4-16(17)13-5-7-23-8-6-13/h3-4,9-11,13,23H,2,5-8,12H2,1H3
InChIKeyZLKFWBQEZKCKTJ-UHFFFAOYSA-N
XLogP3.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate (CID 118550959) is ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc(C(F)(F)F)ccc2C2CCNCC2)cn1.
What is the InChIKey of ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The InChIKey is ZLKFWBQEZKCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-2-27-18(26)12-25-11-14(10-24-25)17-9-15(19(20,21)22)3-4-16(17)13-5-7-23-8-6-13/h3-4,9-11,13,23H,2,5-8,12H2,1H3.
What are the key properties of ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 381.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 118550959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).