N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C13H12BrClN4O3 — CID 29457248

IUPACN-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Br)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12BrClN4O3/c1-7-13(19(21)22)8(2)18(17-7)6-12(20)16-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyKYQSXUDHIKWKRO-UHFFFAOYSA-N
MW387.62 g/mol
LogP3.46
Rot. Bonds4

About N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 29457248) has the molecular formula C13H12BrClN4O3 and a molecular weight of 387.62 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID29457248
Molecular FormulaC13H12BrClN4O3
Molecular Weight387.62 g/mol
Exact Mass385.98
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Br)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12BrClN4O3/c1-7-13(19(21)22)8(2)18(17-7)6-12(20)16-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyKYQSXUDHIKWKRO-UHFFFAOYSA-N
XLogP3.46
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 53.46
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

N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529862
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4130155
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51148609
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869476
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 29457248) is N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(Br)cc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is KYQSXUDHIKWKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O3/c1-7-13(19(21)22)8(2)18(17-7)6-12(20)16-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3,(H,16,20).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 387.62 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 29457248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).