ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate

C16H15F3N4O3 — CID 10619008

IUPACethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(C(F)(F)F)nc1NNC(=O)c1ccncc1
InChIInChI=1S/C16H15F3N4O3/c1-3-26-15(25)12-9(2)8-11(16(17,18)19)21-13(12)22-23-14(24)10-4-6-20-7-5-10/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyNIQYRNJICATFOB-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate

ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 10619008) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID10619008
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Nameethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(C(F)(F)F)nc1NNC(=O)c1ccncc1
InChIInChI=1S/C16H15F3N4O3/c1-3-26-15(25)12-9(2)8-11(16(17,18)19)21-13(12)22-23-14(24)10-4-6-20-7-5-10/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyNIQYRNJICATFOB-UHFFFAOYSA-N
XLogP2.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 10619008) is ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C)cc(C(F)(F)F)nc1NNC(=O)c1ccncc1.
What is the InChIKey of ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NIQYRNJICATFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-3-26-15(25)12-9(2)8-11(16(17,18)19)21-13(12)22-23-14(24)10-4-6-20-7-5-10/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 368.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10619008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).