ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate

C19H16F3N3O3 — CID 118209184

IUPACethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)n(-c2ccc(OC(F)(F)F)cc2C)n1
InChIInChI=1S/C19H16F3N3O3/c1-3-27-18(26)15-10-17(13-5-4-8-23-11-13)25(24-15)16-7-6-14(9-12(16)2)28-19(20,21)22/h4-11H,3H2,1-2H3
InChIKeyAJHTWERTANAYII-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.32
Rot. Bonds5

About ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate

ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 118209184) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID118209184
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Nameethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)n(-c2ccc(OC(F)(F)F)cc2C)n1
InChIInChI=1S/C19H16F3N3O3/c1-3-27-18(26)15-10-17(13-5-4-8-23-11-13)25(24-15)16-7-6-14(9-12(16)2)28-19(20,21)22/h4-11H,3H2,1-2H3
InChIKeyAJHTWERTANAYII-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate (CID 118209184) is ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccnc2)n(-c2ccc(OC(F)(F)F)cc2C)n1.
What is the InChIKey of ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is AJHTWERTANAYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-3-27-18(26)15-10-17(13-5-4-8-23-11-13)25(24-15)16-7-6-14(9-12(16)2)28-19(20,21)22/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 118209184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).