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

C13H10ClN5O3 — CID 19550644

IUPAC2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccn(Cc2nnc(Cc3cccc(Cl)c3)o2)n1
InChIInChI=1S/C13H10ClN5O3/c14-10-3-1-2-9(6-10)7-12-15-16-13(22-12)8-18-5-4-11(17-18)19(20)21/h1-6H,7-8H2
InChIKeyKSNVIVKVFJTAAM-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.47
Rot. Bonds5

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

2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 19550644) has the molecular formula C13H10ClN5O3 and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID19550644
Molecular FormulaC13H10ClN5O3
Molecular Weight319.71 g/mol
Exact Mass319.05
IUPAC Name2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccn(Cc2nnc(Cc3cccc(Cl)c3)o2)n1
InChIInChI=1S/C13H10ClN5O3/c14-10-3-1-2-9(6-10)7-12-15-16-13(22-12)8-18-5-4-11(17-18)19(20)21/h1-6H,7-8H2
InChIKeyKSNVIVKVFJTAAM-UHFFFAOYSA-N
XLogP2.47
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.47
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-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 79764095
2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550639
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 55083744
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252939
2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole
CID 149358037

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (CID 19550644) is 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccn(Cc2nnc(Cc3cccc(Cl)c3)o2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is KSNVIVKVFJTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3/c14-10-3-1-2-9(6-10)7-12-15-16-13(22-12)8-18-5-4-11(17-18)19(20)21/h1-6H,7-8H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 319.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).