ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate

C22H16F3N3O2 — CID 15956857

IUPACethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C22H16F3N3O2/c1-2-30-21(29)18-13-19(16-10-9-14-6-3-4-7-15(14)12-16)28(27-18)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3
InChIKeyZJZJZVHLVHYZCE-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.28
Rot. Bonds4

About ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate

ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate (PubChem CID 15956857) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
PubChem CID15956857
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Nameethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C22H16F3N3O2/c1-2-30-21(29)18-13-19(16-10-9-14-6-3-4-7-15(14)12-16)28(27-18)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3
InChIKeyZJZJZVHLVHYZCE-UHFFFAOYSA-N
XLogP5.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate (CID 15956857) is ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ncccc2C(F)(F)F)n1.
What is the InChIKey of ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
The InChIKey is ZJZJZVHLVHYZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c1-2-30-21(29)18-13-19(16-10-9-14-6-3-4-7-15(14)12-16)28(27-18)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3.
What are the key properties of ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate is sourced from PubChem (CID 15956857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).