2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide

C9H13BrN4O3 — CID 749069

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)C
InChIInChI=1S/C9H13BrN4O3/c1-5(2)11-7(15)4-13-6(3)8(10)9(12-13)14(16)17/h5H,4H2,1-3H3,(H,11,15)
InChIKeyYNCIZUDFLMHGSC-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide (PubChem CID 749069) has the molecular formula C9H13BrN4O3 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
PubChem CID749069
Molecular FormulaC9H13BrN4O3
Molecular Weight305.13 g/mol
Exact Mass304.02
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)C
InChIInChI=1S/C9H13BrN4O3/c1-5(2)11-7(15)4-13-6(3)8(10)9(12-13)14(16)17/h5H,4H2,1-3H3,(H,11,15)
InChIKeyYNCIZUDFLMHGSC-UHFFFAOYSA-N
XLogP1.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.39
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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Related Compounds

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2857826
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2983962
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106236
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cycloheptylacetamide
CID 1509848
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3099435
1-(Azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 749098
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 742283
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 749077

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide (CID 749069) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
The InChIKey is YNCIZUDFLMHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O3/c1-5(2)11-7(15)4-13-6(3)8(10)9(12-13)14(16)17/h5H,4H2,1-3H3,(H,11,15).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylacetamide has a molecular weight of 305.13 g/mol, XLogP of 1.39, 4 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-propan-2-ylacetamide is sourced from PubChem (CID 749069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).