3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide

C8H8BrN7O4 — CID 17082915

IUPAC3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
SMILESCc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NN)n1
InChIInChI=1S/C8H8BrN7O4/c1-3-5(9)6(16(18)19)13-15(3)2-4-11-8(20-14-4)7(17)12-10/h2,10H2,1H3,(H,12,17)
InChIKeyWQWDBPXLASUVRJ-UHFFFAOYSA-N
MW346.10 g/mol
LogP-0.10
Rot. Bonds4

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide (PubChem CID 17082915) has the molecular formula C8H8BrN7O4 and a molecular weight of 346.10 g/mol. Its IUPAC name is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide.

Molecular Properties

Compound Name3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
PubChem CID17082915
Molecular FormulaC8H8BrN7O4
Molecular Weight346.10 g/mol
Exact Mass344.98
IUPAC Name3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
SMILESCc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NN)n1
InChIInChI=1S/C8H8BrN7O4/c1-3-5(9)6(16(18)19)13-15(3)2-4-11-8(20-14-4)7(17)12-10/h2,10H2,1H3,(H,12,17)
InChIKeyWQWDBPXLASUVRJ-UHFFFAOYSA-N
XLogP-0.10
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17083039
N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085281
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082926
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085234
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085236
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085249
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
CID 17083087
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085127
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084929
N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084863
N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083047
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084838

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
The IUPAC name of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide (CID 17082915) is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide.
What is the SMILES notation for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
The canonical SMILES for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide is Cc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NN)n1.
What is the InChIKey of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
The InChIKey is WQWDBPXLASUVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN7O4/c1-3-5(9)6(16(18)19)13-15(3)2-4-11-8(20-14-4)7(17)12-10/h2,10H2,1H3,(H,12,17).
What are the key properties of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide has a molecular weight of 346.10 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide is sourced from PubChem (CID 17082915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).