ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C20H18F3N3O2 — CID 66778202

IUPACethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)16-13-26(18-11-9-15(12-24-18)20(21,22)23)25-17(16)10-8-14-6-4-3-5-7-14/h3-7,9,11-13H,2,8,10H2,1H3
InChIKeyUWIRVPOWNWUGTP-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.25
Rot. Bonds6

About ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 66778202) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID66778202
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)16-13-26(18-11-9-15(12-24-18)20(21,22)23)25-17(16)10-8-14-6-4-3-5-7-14/h3-7,9,11-13H,2,8,10H2,1H3
InChIKeyUWIRVPOWNWUGTP-UHFFFAOYSA-N
XLogP4.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 66778202) is ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1.
What is the InChIKey of ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is UWIRVPOWNWUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-2-28-19(27)16-13-26(18-11-9-15(12-24-18)20(21,22)23)25-17(16)10-8-14-6-4-3-5-7-14/h3-7,9,11-13H,2,8,10H2,1H3.
What are the key properties of ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 389.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66778202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).