N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide

C12H14BrN7O4 — CID 35208736

IUPACN'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide
SMILESCc1nn(CC(=O)NNC(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Br
InChIInChI=1S/C12H14BrN7O4/c1-7-12(13)8(2)19(16-7)6-11(22)15-14-10(21)5-18-4-3-9(17-18)20(23)24/h3-4H,5-6H2,1-2H3,(H,14,21)(H,15,22)
InChIKeyRTQDNWLDXXCXNL-UHFFFAOYSA-N
MW400.19 g/mol
LogP0.21
Rot. Bonds5

About N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide

N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide (PubChem CID 35208736) has the molecular formula C12H14BrN7O4 and a molecular weight of 400.19 g/mol. Its IUPAC name is N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide
PubChem CID35208736
Molecular FormulaC12H14BrN7O4
Molecular Weight400.19 g/mol
Exact Mass399.03
IUPAC NameN'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide
SMILESCc1nn(CC(=O)NNC(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Br
InChIInChI=1S/C12H14BrN7O4/c1-7-12(13)8(2)19(16-7)6-11(22)15-14-10(21)5-18-4-3-9(17-18)20(23)24/h3-4H,5-6H2,1-2H3,(H,14,21)(H,15,22)
InChIKeyRTQDNWLDXXCXNL-UHFFFAOYSA-N
XLogP0.21
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
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

N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19404246
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 48506880
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521755
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509
1-(4-iodo-3,5-dimethylpyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 1257363
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55082351
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide?
The IUPAC name of N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide (CID 35208736) is N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide?
The canonical SMILES for N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide is Cc1nn(CC(=O)NNC(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Br.
What is the InChIKey of N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide?
The InChIKey is RTQDNWLDXXCXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN7O4/c1-7-12(13)8(2)19(16-7)6-11(22)15-14-10(21)5-18-4-3-9(17-18)20(23)24/h3-4H,5-6H2,1-2H3,(H,14,21)(H,15,22).
What are the key properties of N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide?
N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide has a molecular weight of 400.19 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide is sourced from PubChem (CID 35208736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).