2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

C12H6BrF2N5O4 — CID 135790057

IUPAC2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1[nH]nc(-c2nnc(-c3ccc(OC(F)F)cc3)o2)c1Br
InChIInChI=1S/C12H6BrF2N5O4/c13-7-8(16-17-9(7)20(21)22)11-19-18-10(24-11)5-1-3-6(4-2-5)23-12(14)15/h1-4,12H,(H,16,17)
InChIKeyNWXKAJANOWEBCQ-UHFFFAOYSA-N
MW402.11 g/mol
LogP3.40
Rot. Bonds5

About 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 135790057) has the molecular formula C12H6BrF2N5O4 and a molecular weight of 402.11 g/mol. Its IUPAC name is 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID135790057
Molecular FormulaC12H6BrF2N5O4
Molecular Weight402.11 g/mol
Exact Mass400.96
IUPAC Name2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1[nH]nc(-c2nnc(-c3ccc(OC(F)F)cc3)o2)c1Br
InChIInChI=1S/C12H6BrF2N5O4/c13-7-8(16-17-9(7)20(21)22)11-19-18-10(24-11)5-1-3-6(4-2-5)23-12(14)15/h1-4,12H,(H,16,17)
InChIKeyNWXKAJANOWEBCQ-UHFFFAOYSA-N
XLogP3.40
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate
CID 135790049
2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550639
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 75478384
2-[4-(difluoromethoxy)phenyl]-5-[4-[(4-methoxyphenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19550341
2-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl formate
CID 174643945
2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole
CID 133370661
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19542620
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-[4-(difluoromethoxy)phenyl]-5-(1-ethyl-5-methylpyrazol-4-yl)-1,3,4-oxadiazole
CID 19542389
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7632998

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 135790057) is 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1[nH]nc(-c2nnc(-c3ccc(OC(F)F)cc3)o2)c1Br.
What is the InChIKey of 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is NWXKAJANOWEBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2N5O4/c13-7-8(16-17-9(7)20(21)22)11-19-18-10(24-11)5-1-3-6(4-2-5)23-12(14)15/h1-4,12H,(H,16,17).
What are the key properties of 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 402.11 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 135790057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).