ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate

C19H16F3N3O3 — CID 171635968

IUPACethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c1C
InChIInChI=1S/C19H16F3N3O3/c1-3-27-18(26)13-5-4-6-16(11(13)2)28-12-7-8-23-14(9-12)15-10-17(25-24-15)19(20,21)22/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyZFTJPJLCSWGLMQ-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.77
Rot. Bonds5

About ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate

ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate (PubChem CID 171635968) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate
PubChem CID171635968
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c1C
InChIInChI=1S/C19H16F3N3O3/c1-3-27-18(26)13-5-4-6-16(11(13)2)28-12-7-8-23-14(9-12)15-10-17(25-24-15)19(20,21)22/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyZFTJPJLCSWGLMQ-UHFFFAOYSA-N
XLogP4.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate (CID 171635968) is ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate is CCOC(=O)c1cccc(Oc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c1C.
What is the InChIKey of ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate?
The InChIKey is ZFTJPJLCSWGLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-3-27-18(26)13-5-4-6-16(11(13)2)28-12-7-8-23-14(9-12)15-10-17(25-24-15)19(20,21)22/h4-10H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate?
ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate has a molecular weight of 391.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate is sourced from PubChem (CID 171635968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).