N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide

C19H21ClFN3O3 — CID 141375083

IUPACN-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide
SMILESCCOc1ncccc1C(=O)N(NC(=O)c1cc(Cl)ccc1F)C(C)(C)C
InChIInChI=1S/C19H21ClFN3O3/c1-5-27-17-13(7-6-10-22-17)18(26)24(19(2,3)4)23-16(25)14-11-12(20)8-9-15(14)21/h6-11H,5H2,1-4H3,(H,23,25)
InChIKeyODYFREJJXAQVIS-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.86
Rot. Bonds4

About N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide

N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide (PubChem CID 141375083) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 g/mol. Its IUPAC name is N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide
PubChem CID141375083
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC NameN-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide
SMILESCCOc1ncccc1C(=O)N(NC(=O)c1cc(Cl)ccc1F)C(C)(C)C
InChIInChI=1S/C19H21ClFN3O3/c1-5-27-17-13(7-6-10-22-17)18(26)24(19(2,3)4)23-16(25)14-11-12(20)8-9-15(14)21/h6-11H,5H2,1-4H3,(H,23,25)
InChIKeyODYFREJJXAQVIS-UHFFFAOYSA-N
XLogP3.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide?
The IUPAC name of N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide (CID 141375083) is N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide?
The canonical SMILES for N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide is CCOc1ncccc1C(=O)N(NC(=O)c1cc(Cl)ccc1F)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide?
The InChIKey is ODYFREJJXAQVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-5-27-17-13(7-6-10-22-17)18(26)24(19(2,3)4)23-16(25)14-11-12(20)8-9-15(14)21/h6-11H,5H2,1-4H3,(H,23,25).
What are the key properties of N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide?
N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide has a molecular weight of 393.85 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(5-chloro-2-fluorobenzoyl)-2-ethoxypyridine-3-carbohydrazide is sourced from PubChem (CID 141375083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).