3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide

C13H12ClF3N4O3 — CID 3725922

IUPAC3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
SMILESCC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H12ClF3N4O3/c1-6(22)9-4-10(24-20-9)12(23)19-21(2)11-8(14)3-7(5-18-11)13(15,16)17/h3,5,10H,4H2,1-2H3,(H,19,23)
InChIKeyARYPMIXWEPZSMT-UHFFFAOYSA-N
MW364.71 g/mol
LogP1.96
Rot. Bonds4

About 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide

3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide (PubChem CID 3725922) has the molecular formula C13H12ClF3N4O3 and a molecular weight of 364.71 g/mol. Its IUPAC name is 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide.

Molecular Properties

Compound Name3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
PubChem CID3725922
Molecular FormulaC13H12ClF3N4O3
Molecular Weight364.71 g/mol
Exact Mass364.06
IUPAC Name3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
SMILESCC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H12ClF3N4O3/c1-6(22)9-4-10(24-20-9)12(23)19-21(2)11-8(14)3-7(5-18-11)13(15,16)17/h3,5,10H,4H2,1-2H3,(H,19,23)
InChIKeyARYPMIXWEPZSMT-UHFFFAOYSA-N
XLogP1.96
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
The IUPAC name of 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide (CID 3725922) is 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide.
What is the SMILES notation for 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
The canonical SMILES for 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide is CC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
The InChIKey is ARYPMIXWEPZSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O3/c1-6(22)9-4-10(24-20-9)12(23)19-21(2)11-8(14)3-7(5-18-11)13(15,16)17/h3,5,10H,4H2,1-2H3,(H,19,23).
What are the key properties of 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide has a molecular weight of 364.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide is sourced from PubChem (CID 3725922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).