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

C22H16F3N3O2 — CID 15956858

IUPACethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ncccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c1-2-30-21(29)19-13-18(16-10-9-14-6-3-4-7-15(14)12-16)27-28(19)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3
InChIKeyCXQZFFSLPDGLNP-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.28
Rot. Bonds4

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

ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate (PubChem CID 15956858) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate
PubChem CID15956858
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Nameethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ncccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c1-2-30-21(29)19-13-18(16-10-9-14-6-3-4-7-15(14)12-16)27-28(19)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3
InChIKeyCXQZFFSLPDGLNP-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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Related Compounds

3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971711
Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971686
Ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732297
Ethyl 5-(4-methoxyphenyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956847
Ethyl 5-(2-naphthyl)-1-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956857
5-(2-Naphthyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylic acid
CID 15956868
5-(2-Naphthyl)-1-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylic acid
CID 15956869
Ethyl 5-(2-naphthyl)-2-(3-nitro-2-pyridyl)pyrazole-3-carboxylate
CID 15956854
Ethyl 5-(2-naphthyl)-2-(2-pyridyl)pyrazole-3-carboxylate
CID 15956855
Ethyl 5-(2-naphthyl)-1-(2-pyridyl)pyrazole-3-carboxylate
CID 15956856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate (CID 15956858) is ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ncccc1C(F)(F)F.
What is the InChIKey of ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
The InChIKey is CXQZFFSLPDGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c1-2-30-21(29)19-13-18(16-10-9-14-6-3-4-7-15(14)12-16)27-28(19)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3.
What are the key properties of ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
ethyl 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-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 3-naphthalen-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate is sourced from PubChem (CID 15956858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).