methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione

C25H19F6N5O4 — CID 157273961

IUPACmethyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
SMILESCOC(=O)c1ccccn1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=C(CC(=O)C(F)(F)F)c1ccccn1
InChIInChI=1S/C9H6F3N3.C9H6F3NO2.C7H7NO2/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;1-10-7(9)6-4-2-3-5-8-6/h1-5H,(H,14,15);1-4H,5H2;2-5H,1H3
InChIKeyAYWGBOSJOHWBPE-UHFFFAOYSA-N
MW567.45 g/mol
LogP5.14
Rot. Bonds5

About methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione

methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione (PubChem CID 157273961) has the molecular formula C25H19F6N5O4 and a molecular weight of 567.45 g/mol. Its IUPAC name is methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione.

Molecular Properties

Compound Namemethyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
PubChem CID157273961
Molecular FormulaC25H19F6N5O4
Molecular Weight567.45 g/mol
Exact Mass567.13
IUPAC Namemethyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
SMILESCOC(=O)c1ccccn1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=C(CC(=O)C(F)(F)F)c1ccccn1
InChIInChI=1S/C9H6F3N3.C9H6F3NO2.C7H7NO2/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;1-10-7(9)6-4-2-3-5-8-6/h1-5H,(H,14,15);1-4H,5H2;2-5H,1H3
InChIKeyAYWGBOSJOHWBPE-UHFFFAOYSA-N
XLogP5.14
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazin-2-yl]pyridine-2-carboxylic acid
CID 117624281
methyl isoquinoline-1-carboxylate;4,4,4-trifluoro-1-isoquinolin-1-ylbutane-1,3-dione;1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
CID 157870356
ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;1,1,1-trifluoropropan-2-one;hydrate
CID 160738382
sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
CID 161444089
carbon dioxide;6-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazin-2-yl]pyridine-2-carboxylate
CID 176538512
(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate
CID 71967846
[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 97605210
[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 97605211
methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate
CID 166335998
Methyl 5-(3-Fluoropyridin-2-yl)-1H-pyrazole-3-carboxylate
CID 176466175
Methyl 5-(5-Fluoropyridin-2-yl)-1H-pyrazole-3-carboxylate
CID 176466627
[2-(2-methyl-4-pyridinyl)morpholin-4-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 110102706

Frequently Asked Questions

What is the IUPAC name of methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
The IUPAC name of methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione (CID 157273961) is methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione.
What is the SMILES notation for methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
The canonical SMILES for methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione is COC(=O)c1ccccn1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=C(CC(=O)C(F)(F)F)c1ccccn1.
What is the InChIKey of methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
The InChIKey is AYWGBOSJOHWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3.C9H6F3NO2.C7H7NO2/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;1-10-7(9)6-4-2-3-5-8-6/h1-5H,(H,14,15);1-4H,5H2;2-5H,1H3.
What are the key properties of methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione has a molecular weight of 567.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione is sourced from PubChem (CID 157273961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).