N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide

C14H15BrN4O3 — CID 1082047

IUPACN-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H15BrN4O3/c1-10-13(15)14(19(21)22)16-18(10)9-12(20)17(2)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyNKOIZMNRAAQGDI-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.52
Rot. Bonds5

About N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide

N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide (PubChem CID 1082047) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide
PubChem CID1082047
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC NameN-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H15BrN4O3/c1-10-13(15)14(19(21)22)16-18(10)9-12(20)17(2)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyNKOIZMNRAAQGDI-UHFFFAOYSA-N
XLogP2.52
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
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 N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide (CID 1082047) is N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide?
The InChIKey is NKOIZMNRAAQGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-10-13(15)14(19(21)22)16-18(10)9-12(20)17(2)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide?
N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide has a molecular weight of 367.20 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 1082047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).