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

C12H8ClN5O3 — CID 71914269

IUPAC2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccnn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H8ClN5O3/c13-9-3-1-8(2-4-9)12-16-15-10(21-12)7-17-11(18(19)20)5-6-14-17/h1-6H,7H2
InChIKeyLGEJHXWFVKXVMX-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.54
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 71914269) has the molecular formula C12H8ClN5O3 and a molecular weight of 305.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID71914269
Molecular FormulaC12H8ClN5O3
Molecular Weight305.68 g/mol
Exact Mass305.03
IUPAC Name2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccnn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H8ClN5O3/c13-9-3-1-8(2-4-9)12-16-15-10(21-12)7-17-11(18(19)20)5-6-14-17/h1-6H,7H2
InChIKeyLGEJHXWFVKXVMX-UHFFFAOYSA-N
XLogP2.54
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.54
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

1-benzyl-5-nitropyrazole
CID 15740730
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one
CID 9369120
5-(4-chlorophenyl)-5-methyl-3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]imidazolidine-2,4-dione
CID 112787554
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2540595
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 55306913
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8541889
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
(2R,6R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,6-dimethylmorpholine
CID 31476823
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37083287

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (CID 71914269) is 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccnn1Cc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is LGEJHXWFVKXVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3/c13-9-3-1-8(2-4-9)12-16-15-10(21-12)7-17-11(18(19)20)5-6-14-17/h1-6H,7H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 305.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(5-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71914269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).