3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide

C18H15BrN4O3 — CID 4173677

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C18H15BrN4O3/c1-12-5-2-3-8-16(12)20-18(24)14-7-4-6-13(9-14)10-22-11-15(19)17(21-22)23(25)26/h2-9,11H,10H2,1H3,(H,20,24)
InChIKeyXRZOZNILLCTKRX-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.16
Rot. Bonds5

About 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide

3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide (PubChem CID 4173677) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide
PubChem CID4173677
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C18H15BrN4O3/c1-12-5-2-3-8-16(12)20-18(24)14-7-4-6-13(9-14)10-22-11-15(19)17(21-22)23(25)26/h2-9,11H,10H2,1H3,(H,20,24)
InChIKeyXRZOZNILLCTKRX-UHFFFAOYSA-N
XLogP4.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide?
The IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide (CID 4173677) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide is Cc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1.
What is the InChIKey of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide?
The InChIKey is XRZOZNILLCTKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-12-5-2-3-8-16(12)20-18(24)14-7-4-6-13(9-14)10-22-11-15(19)17(21-22)23(25)26/h2-9,11H,10H2,1H3,(H,20,24).
What are the key properties of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide?
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide has a molecular weight of 415.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 4173677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).