2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide

C13H13BrN4O3 — CID 2961841

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
SMILESCC(C1=CC=CC=C1)NC(=O)CN2C=C(C(=N2)[N+](=O)[O-])Br
InChIInChI=1S/C13H13BrN4O3/c1-9(10-5-3-2-4-6-10)15-12(19)8-17-7-11(14)13(16-17)18(20)21/h2-7,9H,8H2,1H3,(H,15,19)
InChIKeyUDIGCBSGXHXBJY-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide

2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide (PubChem CID 2961841) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide
PubChem CID2961841
Molecular FormulaC13H13BrN4O3
Molecular Weight353.17 g/mol
Exact Mass352.02
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
SMILESCC(C1=CC=CC=C1)NC(=O)CN2C=C(C(=N2)[N+](=O)[O-])Br
InChIInChI=1S/C13H13BrN4O3/c1-9(10-5-3-2-4-6-10)15-12(19)8-17-7-11(14)13(16-17)18(20)21/h2-7,9H,8H2,1H3,(H,15,19)
InChIKeyUDIGCBSGXHXBJY-UHFFFAOYSA-N
XLogP2.40
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity384

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
N-benzyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259173
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(1-phenyl-ethyl)-acetamide
CID 2861112
3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide
CID 1757646
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-benzyl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1256430
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 2980658
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-phenethyl-acetamide
CID 3104809
N-benzyl-2-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4915878
N-benzyl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-methylacetamide
CID 1082047
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 3951671
4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 15995203

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide (CID 2961841) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide is CC(C1=CC=CC=C1)NC(=O)CN2C=C(C(=N2)[N+](=O)[O-])Br.
What is the InChIKey of 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The InChIKey is UDIGCBSGXHXBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-9(10-5-3-2-4-6-10)15-12(19)8-17-7-11(14)13(16-17)18(20)21/h2-7,9H,8H2,1H3,(H,15,19).
What are the key properties of 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide?
2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 353.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2961841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).