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

C19H16F3N3O3 — CID 15956847

IUPACethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ncccc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3/c1-3-28-18(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/h4-11H,3H2,1-2H3
InChIKeyYONQGBKSTWRECT-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.14
Rot. Bonds5

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

ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate (PubChem CID 15956847) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate
PubChem CID15956847
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Nameethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ncccc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3/c1-3-28-18(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/h4-11H,3H2,1-2H3
InChIKeyYONQGBKSTWRECT-UHFFFAOYSA-N
XLogP4.14
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate (CID 15956847) is ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate is 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?
The InChIKey is YONQGBKSTWRECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-3-28-18(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/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate?
ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate is sourced from PubChem (CID 15956847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).