N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C14H11FN6O4 — CID 5299779

IUPACN-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C14H11FN6O4/c15-10-3-1-2-9(6-10)7-16-13(22)14-17-11(19-25-14)8-20-5-4-12(18-20)21(23)24/h1-6H,7-8H2,(H,16,22)
InChIKeyLAUQVHXFCLDYMS-UHFFFAOYSA-N
MW346.28 g/mol
LogP1.29
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299779) has the molecular formula C14H11FN6O4 and a molecular weight of 346.28 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299779
Molecular FormulaC14H11FN6O4
Molecular Weight346.28 g/mol
Exact Mass346.08
IUPAC NameN-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C14H11FN6O4/c15-10-3-1-2-9(6-10)7-16-13(22)14-17-11(19-25-14)8-20-5-4-12(18-20)21(23)24/h1-6H,7-8H2,(H,16,22)
InChIKeyLAUQVHXFCLDYMS-UHFFFAOYSA-N
XLogP1.29
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5299779) is N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccc(F)c1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LAUQVHXFCLDYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O4/c15-10-3-1-2-9(6-10)7-16-13(22)14-17-11(19-25-14)8-20-5-4-12(18-20)21(23)24/h1-6H,7-8H2,(H,16,22).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 346.28 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).