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

C14H15BrN4O3 — CID 3951671

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C14H15BrN4O3/c1-9(11-6-4-3-5-7-11)16-12(20)8-18-10(2)13(15)14(17-18)19(21)22/h3-7,9H,8H2,1-2H3,(H,16,20)
InChIKeyHMJWKQGTDWANCX-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.74
Rot. Bonds5

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide (PubChem CID 3951671) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
PubChem CID3951671
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C14H15BrN4O3/c1-9(11-6-4-3-5-7-11)16-12(20)8-18-10(2)13(15)14(17-18)19(21)22/h3-7,9H,8H2,1-2H3,(H,16,20)
InChIKeyHMJWKQGTDWANCX-UHFFFAOYSA-N
XLogP2.74
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.74
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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide (CID 3951671) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The InChIKey is HMJWKQGTDWANCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-9(11-6-4-3-5-7-11)16-12(20)8-18-10(2)13(15)14(17-18)19(21)22/h3-7,9H,8H2,1-2H3,(H,16,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 367.20 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 3951671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).