ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

C18H14F3N3O2 — CID 4225085

IUPACethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-10-15(12-5-4-8-22-11-12)23-24(16)14-7-3-6-13(9-14)18(19,20)21/h3-11H,2H2,1H3
InChIKeyGUMPBDJFTQXXIX-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.13
Rot. Bonds4

About ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 4225085) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID4225085
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Nameethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-10-15(12-5-4-8-22-11-12)23-24(16)14-7-3-6-13(9-14)18(19,20)21/h3-11H,2H2,1H3
InChIKeyGUMPBDJFTQXXIX-UHFFFAOYSA-N
XLogP4.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 4225085) is ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccnc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is GUMPBDJFTQXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-10-15(12-5-4-8-22-11-12)23-24(16)14-7-3-6-13(9-14)18(19,20)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 4225085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).