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

C38H32F6N6O6 — CID 161010586

IUPACethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ncccc2C(F)(F)F)n1.CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ncccc1C(F)(F)F
InChIInChI=1S/2C19H16F3N3O3/c1-3-28-18(26)15-11-16(12-6-8-13(27-2)9-7-12)25(24-15)17-14(19(20,21)22)5-4-10-23-17;1-3-28-18(26)16-11-15(12-6-8-13(27-2)9-7-12)24-25(16)17-14(19(20,21)22)5-4-10-23-17/h2*4-11H,3H2,1-2H3
InChIKeyTXBOXOIMPVUAGA-UHFFFAOYSA-N
MW782.70 g/mol
LogP8.28
Rot. Bonds10

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

ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate (PubChem CID 161010586) has the molecular formula C38H32F6N6O6 and a molecular weight of 782.70 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
PubChem CID161010586
Molecular FormulaC38H32F6N6O6
Molecular Weight782.70 g/mol
Exact Mass782.23
IUPAC Nameethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ncccc2C(F)(F)F)n1.CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ncccc1C(F)(F)F
InChIInChI=1S/2C19H16F3N3O3/c1-3-28-18(26)15-11-16(12-6-8-13(27-2)9-7-12)25(24-15)17-14(19(20,21)22)5-4-10-23-17;1-3-28-18(26)16-11-15(12-6-8-13(27-2)9-7-12)24-25(16)17-14(19(20,21)22)5-4-10-23-17/h2*4-11H,3H2,1-2H3
InChIKeyTXBOXOIMPVUAGA-UHFFFAOYSA-N
XLogP8.28
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.70
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

7-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
7-(2-Fluoro-4-methoxyphenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550549
7-(2-Fluoro-4-methoxyphenyl)-2-[(2-methyl-4-pyridinyl)oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155555318
4-(4-Methoxyphenyl)-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328342
Ethyl 5-(4-methoxyphenyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956847
5-(4-Methoxyphenyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylic acid
CID 15956848
US10918645, Example 68
CID 132245241
6-(4-Hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600547
Ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601641
5-(4-Methoxyphenyl)-2-(2-pyridyl)pyrazole-3-carboxylic acid
CID 15956853
Ethyl 5-(4-{4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-YL}phenyl)-1-(pyridin-2-YL)-1H-pyrazole-3-carboxylate
CID 46093374
ethyl 5-{4-[4-(3-fluoro-4-methoxybenzoyl)piperazino]phenyl}-1-(2-pyridyl)-1H-pyrazole-3-carboxylate
CID 46093422

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate (CID 161010586) is ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ncccc2C(F)(F)F)n1.CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ncccc1C(F)(F)F.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
The InChIKey is TXBOXOIMPVUAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16F3N3O3/c1-3-28-18(26)15-11-16(12-6-8-13(27-2)9-7-12)25(24-15)17-14(19(20,21)22)5-4-10-23-17;1-3-28-18(26)16-11-15(12-6-8-13(27-2)9-7-12)24-25(16)17-14(19(20,21)22)5-4-10-23-17/h2*4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate?
ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate has a molecular weight of 782.70 g/mol, XLogP of 8.28, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate is sourced from PubChem (CID 161010586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).