methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate

C8H6BrN5O5 — CID 135790049

IUPACmethyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(-c2n[nH]c([N+](=O)[O-])c2Br)o1
InChIInChI=1S/C8H6BrN5O5/c1-18-4(15)2-3-10-13-8(19-3)6-5(9)7(12-11-6)14(16)17/h2H2,1H3,(H,11,12)
InChIKeyFGXIMWZLQJBLOP-UHFFFAOYSA-N
MW332.07 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate

methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 135790049) has the molecular formula C8H6BrN5O5 and a molecular weight of 332.07 g/mol. Its IUPAC name is methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate
PubChem CID135790049
Molecular FormulaC8H6BrN5O5
Molecular Weight332.07 g/mol
Exact Mass330.96
IUPAC Namemethyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(-c2n[nH]c([N+](=O)[O-])c2Br)o1
InChIInChI=1S/C8H6BrN5O5/c1-18-4(15)2-3-10-13-8(19-3)6-5(9)7(12-11-6)14(16)17/h2H2,1H3,(H,11,12)
InChIKeyFGXIMWZLQJBLOP-UHFFFAOYSA-N
XLogP0.85
TPSA137.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.07
LogP ≤ 50.85
H-Bond Donors ≤ 51
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-bromo-5-nitro-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 135790057
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-[5-(1-ethyl-5-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]acetate
CID 19542381
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 135829907
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate
CID 133097053
methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 134670862
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
CID 133097972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate (CID 135790049) is methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate is COC(=O)Cc1nnc(-c2n[nH]c([N+](=O)[O-])c2Br)o1.
What is the InChIKey of methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is FGXIMWZLQJBLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O5/c1-18-4(15)2-3-10-13-8(19-3)6-5(9)7(12-11-6)14(16)17/h2H2,1H3,(H,11,12).
What are the key properties of methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate?
methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 332.07 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 135790049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).