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

C16H15F2N5O5 — CID 60588671

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(Cn3nc(C)c([N+](=O)[O-])c3C)n2)ccc1OC(F)F
InChIInChI=1S/C16H15F2N5O5/c1-8-14(23(24)25)9(2)22(20-8)7-13-19-15(21-28-13)10-4-5-11(27-16(17)18)12(6-10)26-3/h4-6,16H,7H2,1-3H3
InChIKeyKHIOKKVAWNXRPW-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.12
Rot. Bonds7

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

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 60588671) has the molecular formula C16H15F2N5O5 and a molecular weight of 395.32 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID60588671
Molecular FormulaC16H15F2N5O5
Molecular Weight395.32 g/mol
Exact Mass395.10
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(Cn3nc(C)c([N+](=O)[O-])c3C)n2)ccc1OC(F)F
InChIInChI=1S/C16H15F2N5O5/c1-8-14(23(24)25)9(2)22(20-8)7-13-19-15(21-28-13)10-4-5-11(27-16(17)18)12(6-10)26-3/h4-6,16H,7H2,1-3H3
InChIKeyKHIOKKVAWNXRPW-UHFFFAOYSA-N
XLogP3.12
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.12
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'}

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Related Compounds

1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 55445343
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 155968344
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55866517
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
CID 55364805
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole (CID 60588671) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole is COc1cc(-c2noc(Cn3nc(C)c([N+](=O)[O-])c3C)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is KHIOKKVAWNXRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O5/c1-8-14(23(24)25)9(2)22(20-8)7-13-19-15(21-28-13)10-4-5-11(27-16(17)18)12(6-10)26-3/h4-6,16H,7H2,1-3H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 395.32 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60588671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).