2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide

C12H15BrN6O3 — CID 3639429

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCCn1ccnc1
InChIInChI=1S/C12H15BrN6O3/c1-9-11(13)12(19(21)22)16-18(9)7-10(20)15-3-2-5-17-6-4-14-8-17/h4,6,8H,2-3,5,7H2,1H3,(H,15,20)
InChIKeyQEMSOQZNGFXQAR-UHFFFAOYSA-N
MW371.20 g/mol
LogP1.27
Rot. Bonds7

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 3639429) has the molecular formula C12H15BrN6O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID3639429
Molecular FormulaC12H15BrN6O3
Molecular Weight371.20 g/mol
Exact Mass370.04
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCCn1ccnc1
InChIInChI=1S/C12H15BrN6O3/c1-9-11(13)12(19(21)22)16-18(9)7-10(20)15-3-2-5-17-6-4-14-8-17/h4,6,8H,2-3,5,7H2,1H3,(H,15,20)
InChIKeyQEMSOQZNGFXQAR-UHFFFAOYSA-N
XLogP1.27
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide (CID 3639429) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCCn1ccnc1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is QEMSOQZNGFXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O3/c1-9-11(13)12(19(21)22)16-18(9)7-10(20)15-3-2-5-17-6-4-14-8-17/h4,6,8H,2-3,5,7H2,1H3,(H,15,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 371.20 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 3639429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).