2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole

C12H9N5O3 — CID 19542358

IUPAC2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(Cc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C12H9N5O3/c18-17(19)10-6-13-16(7-10)8-11-14-15-12(20-11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQQDYBODSNUPABU-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.89
Rot. Bonds4

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

2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 19542358) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID19542358
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(Cc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C12H9N5O3/c18-17(19)10-6-13-16(7-10)8-11-14-15-12(20-11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQQDYBODSNUPABU-UHFFFAOYSA-N
XLogP1.89
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole
CID 86992257
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-amine
CID 79531091
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8786936
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 19658032
2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole
CID 19542427
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 55071823
2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2397376
2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540468

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 19542358) is 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(Cc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is QQDYBODSNUPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c18-17(19)10-6-13-16(7-10)8-11-14-15-12(20-11)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 271.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 19542358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).