[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C16H14FN5O5 — CID 2563864

IUPAC[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCc2nnc(-c3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14FN5O5/c1-9-15(22(24)25)10(2)21(20-9)7-14(23)26-8-13-18-19-16(27-13)11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3
InChIKeyIDNLTVWUIXFCIQ-UHFFFAOYSA-N
MW375.32 g/mol
LogP2.34
Rot. Bonds6

About [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 2563864) has the molecular formula C16H14FN5O5 and a molecular weight of 375.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID2563864
Molecular FormulaC16H14FN5O5
Molecular Weight375.32 g/mol
Exact Mass375.10
IUPAC Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCc2nnc(-c3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14FN5O5/c1-9-15(22(24)25)10(2)21(20-9)7-14(23)26-8-13-18-19-16(27-13)11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3
InChIKeyIDNLTVWUIXFCIQ-UHFFFAOYSA-N
XLogP2.34
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 2563864) is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCc2nnc(-c3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is IDNLTVWUIXFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O5/c1-9-15(22(24)25)10(2)21(20-9)7-14(23)26-8-13-18-19-16(27-13)11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3.
What are the key properties of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 375.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 2563864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).