2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

C14H14BrClN4O5 — CID 4237343

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c(OC)cc1Cl
InChIInChI=1S/C14H14BrClN4O5/c1-7-13(15)14(20(22)23)18-19(7)6-12(21)17-9-5-10(24-2)8(16)4-11(9)25-3/h4-5H,6H2,1-3H3,(H,17,21)
InChIKeyDSKRWIRFZTZFPC-UHFFFAOYSA-N
MW433.65 g/mol
LogP3.17
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (PubChem CID 4237343) has the molecular formula C14H14BrClN4O5 and a molecular weight of 433.65 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
PubChem CID4237343
Molecular FormulaC14H14BrClN4O5
Molecular Weight433.65 g/mol
Exact Mass431.98
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c(OC)cc1Cl
InChIInChI=1S/C14H14BrClN4O5/c1-7-13(15)14(20(22)23)18-19(7)6-12(21)17-9-5-10(24-2)8(16)4-11(9)25-3/h4-5H,6H2,1-3H3,(H,17,21)
InChIKeyDSKRWIRFZTZFPC-UHFFFAOYSA-N
XLogP3.17
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (CID 4237343) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c(OC)cc1Cl.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The InChIKey is DSKRWIRFZTZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O5/c1-7-13(15)14(20(22)23)18-19(7)6-12(21)17-9-5-10(24-2)8(16)4-11(9)25-3/h4-5H,6H2,1-3H3,(H,17,21).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide has a molecular weight of 433.65 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4237343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).