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

C20H16N6O5 — CID 19328341

IUPAC5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1nn(Cc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O5/c1-12-18(26(29)30)13(2)24(22-12)11-14-3-5-16(6-4-14)20-21-19(23-31-20)15-7-9-17(10-8-15)25(27)28/h3-10H,11H2,1-2H3
InChIKeyKHPMBONNMVYYAU-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.08
Rot. Bonds6

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

5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19328341) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19328341
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1nn(Cc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O5/c1-12-18(26(29)30)13(2)24(22-12)11-14-3-5-16(6-4-14)20-21-19(23-31-20)15-7-9-17(10-8-15)25(27)28/h3-10H,11H2,1-2H3
InChIKeyKHPMBONNMVYYAU-UHFFFAOYSA-N
XLogP4.08
TPSA143.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328276
1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855018
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19328341) is 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1nn(Cc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is KHPMBONNMVYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-12-18(26(29)30)13(2)24(22-12)11-14-3-5-16(6-4-14)20-21-19(23-31-20)15-7-9-17(10-8-15)25(27)28/h3-10H,11H2,1-2H3.
What are the key properties of 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 420.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19328341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).