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

C13H9F2N5O4 — CID 19550639

IUPAC2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccn(Cc2nnc(-c3ccc(OC(F)F)cc3)o2)n1
InChIInChI=1S/C13H9F2N5O4/c14-13(15)23-9-3-1-8(2-4-9)12-17-16-11(24-12)7-19-6-5-10(18-19)20(21)22/h1-6,13H,7H2
InChIKeyWTXRGLULOHGQJD-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.49
Rot. Bonds6

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

2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 19550639) has the molecular formula C13H9F2N5O4 and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID19550639
Molecular FormulaC13H9F2N5O4
Molecular Weight337.24 g/mol
Exact Mass337.06
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccn(Cc2nnc(-c3ccc(OC(F)F)cc3)o2)n1
InChIInChI=1S/C13H9F2N5O4/c14-13(15)23-9-3-1-8(2-4-9)12-17-16-11(24-12)7-19-6-5-10(18-19)20(21)22/h1-6,13H,7H2
InChIKeyWTXRGLULOHGQJD-UHFFFAOYSA-N
XLogP2.49
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.49
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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole
CID 38842527
2-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl formate
CID 174643945
2-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19552437
2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 135790057
2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550644
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550634
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172
2-[4-(difluoromethoxy)phenyl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazole
CID 19550766
[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928541
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19542721
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (CID 19550639) is 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccn(Cc2nnc(-c3ccc(OC(F)F)cc3)o2)n1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is WTXRGLULOHGQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5O4/c14-13(15)23-9-3-1-8(2-4-9)12-17-16-11(24-12)7-19-6-5-10(18-19)20(21)22/h1-6,13H,7H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 337.24 g/mol, XLogP of 2.49, 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-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).