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

C13H11N5O4 — CID 19658032

IUPAC3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(Cn3cc([N+](=O)[O-])cn3)n2)c1
InChIInChI=1S/C13H11N5O4/c1-21-11-4-2-3-9(5-11)13-15-12(22-16-13)8-17-7-10(6-14-17)18(19)20/h2-7H,8H2,1H3
InChIKeyWQAUGSOCTWTOJJ-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.90
Rot. Bonds5

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

3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 19658032) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID19658032
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(Cn3cc([N+](=O)[O-])cn3)n2)c1
InChIInChI=1S/C13H11N5O4/c1-21-11-4-2-3-9(5-11)13-15-12(22-16-13)8-17-7-10(6-14-17)18(19)20/h2-7H,8H2,1H3
InChIKeyWQAUGSOCTWTOJJ-UHFFFAOYSA-N
XLogP1.90
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
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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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083869
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanesulfonamide
CID 53278196
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
3-(3-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 2989886

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole (CID 19658032) is 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole is COc1cccc(-c2noc(Cn3cc([N+](=O)[O-])cn3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is WQAUGSOCTWTOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4/c1-21-11-4-2-3-9(5-11)13-15-12(22-16-13)8-17-7-10(6-14-17)18(19)20/h2-7H,8H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 301.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19658032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).