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

C12H12BrN5O3 — CID 1424289

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
SMILESCc1ccnc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C12H12BrN5O3/c1-7-3-4-14-9(5-7)15-10(19)6-17-8(2)11(13)12(16-17)18(20)21/h3-5H,6H2,1-2H3,(H,14,15,19)
InChIKeyDNFWIMBHXOXSEE-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.20
Rot. Bonds4

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide (PubChem CID 1424289) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
PubChem CID1424289
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
SMILESCc1ccnc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C12H12BrN5O3/c1-7-3-4-14-9(5-7)15-10(19)6-17-8(2)11(13)12(16-17)18(20)21/h3-5H,6H2,1-2H3,(H,14,15,19)
InChIKeyDNFWIMBHXOXSEE-UHFFFAOYSA-N
XLogP2.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide (CID 1424289) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide is Cc1ccnc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide?
The InChIKey is DNFWIMBHXOXSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-7-3-4-14-9(5-7)15-10(19)6-17-8(2)11(13)12(16-17)18(20)21/h3-5H,6H2,1-2H3,(H,14,15,19).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide has a molecular weight of 354.16 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1424289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).