ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate

C19H16F3N3O3 — CID 156735657

IUPACethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1=O
InChIInChI=1S/C19H16F3N3O3/c1-2-28-18(27)15-11-24-25(17(15)26)16-10-13(6-7-23-16)8-12-4-3-5-14(9-12)19(20,21)22/h3-7,9-11,24H,2,8H2,1H3
InChIKeyGCXCPHPHVUIBHL-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate

ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate (PubChem CID 156735657) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate
PubChem CID156735657
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Nameethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1=O
InChIInChI=1S/C19H16F3N3O3/c1-2-28-18(27)15-11-24-25(17(15)26)16-10-13(6-7-23-16)8-12-4-3-5-14(9-12)19(20,21)22/h3-7,9-11,24H,2,8H2,1H3
InChIKeyGCXCPHPHVUIBHL-UHFFFAOYSA-N
XLogP3.35
TPSA76.98 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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 71477870
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CID 166100350
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 88925181
5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 46834058
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CID 174214827
ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
CID 57435119
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1473452
ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate
CID 162621143
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate (CID 156735657) is ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1=O.
What is the InChIKey of ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate?
The InChIKey is GCXCPHPHVUIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-2-28-18(27)15-11-24-25(17(15)26)16-10-13(6-7-23-16)8-12-4-3-5-14(9-12)19(20,21)22/h3-7,9-11,24H,2,8H2,1H3.
What are the key properties of ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate?
ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 156735657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).