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

C15H13F2N5O4 — CID 19542351

IUPAC2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N5O4/c1-8-13(22(23)24)9(2)21(20-8)7-12-18-19-14(26-12)10-3-5-11(6-4-10)25-15(16)17/h3-6,15H,7H2,1-2H3
InChIKeyVXAWCGAESXNDGR-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.11
Rot. Bonds6

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

2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 19542351) has the molecular formula C15H13F2N5O4 and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID19542351
Molecular FormulaC15H13F2N5O4
Molecular Weight365.30 g/mol
Exact Mass365.09
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N5O4/c1-8-13(22(23)24)9(2)21(20-8)7-12-18-19-14(26-12)10-3-5-11(6-4-10)25-15(16)17/h3-6,15H,7H2,1-2H3
InChIKeyVXAWCGAESXNDGR-UHFFFAOYSA-N
XLogP3.11
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.11
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

2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550639
2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 32792520
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 60588671
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 18273032
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869285
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552837
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 51388863
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542346
2-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19552437
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
CID 4786122
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557852
2-[4-(difluoromethoxy)phenyl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazole
CID 19550766

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (CID 19542351) is 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is Cc1nn(Cc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is VXAWCGAESXNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O4/c1-8-13(22(23)24)9(2)21(20-8)7-12-18-19-14(26-12)10-3-5-11(6-4-10)25-15(16)17/h3-6,15H,7H2,1-2H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 365.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).