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

C17H15ClF3N3O3 — CID 10692460

IUPACethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(C)nc1NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF3N3O3/c1-3-27-16(26)13-12(17(19,20)21)8-9(2)22-14(13)23-24-15(25)10-4-6-11(18)7-5-10/h4-8H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGERDLJMGOZFNBL-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.00
Rot. Bonds5

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

ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 10692460) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID10692460
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Nameethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(C)nc1NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF3N3O3/c1-3-27-16(26)13-12(17(19,20)21)8-9(2)22-14(13)23-24-15(25)10-4-6-11(18)7-5-10/h4-8H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGERDLJMGOZFNBL-UHFFFAOYSA-N
XLogP4.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-(trifluoromethyl)pyridin-2-amine
CID 134132159
Ethyl 6-amino-5-[(2-chlorophenyl)methyl]-2-methylpyridine-3-carboxylate
CID 134833239
Ethyl 2-(2-ethoxycarbonylhydrazinyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
CID 10496993
Ethyl 2-[2-(2-phenylacetyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10499189
Ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
CID 10525663
Ethyl 2-(2-benzoylhydrazinyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10546911
Ethyl 2-(2-acetylhydrazinyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
CID 10566479
Ethyl 4-(4-chlorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10617375
Ethyl 2-(2-benzoylhydrazinyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10618034
Ethyl 4-methyl-2-[2-(pyridine-4-carbonyl)hydrazinyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10619008
Ethyl 2-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10621805
Ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
CID 10644483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate (CID 10692460) is ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)cc(C)nc1NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GERDLJMGOZFNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-3-27-16(26)13-12(17(19,20)21)8-9(2)22-14(13)23-24-15(25)10-4-6-11(18)7-5-10/h4-8H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 401.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorobenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).