2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide

C14H13F3N4O4 — CID 29409562

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESCc1noc(C)c1CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O4/c1-7-10(8(2)25-20-7)6-13(22)19-18-11-4-3-9(14(15,16)17)5-12(11)21(23)24/h3-5,18H,6H2,1-2H3,(H,19,22)
InChIKeyNCCMJKUWUZTNCT-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.90
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide (PubChem CID 29409562) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
PubChem CID29409562
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESCc1noc(C)c1CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O4/c1-7-10(8(2)25-20-7)6-13(22)19-18-11-4-3-9(14(15,16)17)5-12(11)21(23)24/h3-5,18H,6H2,1-2H3,(H,19,22)
InChIKeyNCCMJKUWUZTNCT-UHFFFAOYSA-N
XLogP2.90
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 55794181
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
2-(2-chloro-6-fluorophenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409225
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide
CID 29409912
2-(2-methoxyphenoxy)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409274
N-[3,5-bis(trifluoromethyl)phenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 78802108
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409962
N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 138603669
N-(4,5-diethoxy-2-nitrophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 86912998
3-(3,4-dimethoxyphenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29408778

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide (CID 29409562) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide is Cc1noc(C)c1CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The InChIKey is NCCMJKUWUZTNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-7-10(8(2)25-20-7)6-13(22)19-18-11-4-3-9(14(15,16)17)5-12(11)21(23)24/h3-5,18H,6H2,1-2H3,(H,19,22).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide has a molecular weight of 358.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide is sourced from PubChem (CID 29409562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).