N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide

C13H12Br2N4O3 — CID 19525733

IUPACN-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C13H12Br2N4O3/c1-7-3-8(2)18(17-7)6-12(20)16-13-10(14)4-9(19(21)22)5-11(13)15/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyPEMSPUXSEWWZKB-UHFFFAOYSA-N
MW432.07 g/mol
LogP3.57
Rot. Bonds4

About N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 19525733) has the molecular formula C13H12Br2N4O3 and a molecular weight of 432.07 g/mol. Its IUPAC name is N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID19525733
Molecular FormulaC13H12Br2N4O3
Molecular Weight432.07 g/mol
Exact Mass429.93
IUPAC NameN-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C13H12Br2N4O3/c1-7-3-8(2)18(17-7)6-12(20)16-13-10(14)4-9(19(21)22)5-11(13)15/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyPEMSPUXSEWWZKB-UHFFFAOYSA-N
XLogP3.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.07
LogP ≤ 53.57
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-(2,6-dibromo-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526405
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
2-(4-chloropyrazol-1-yl)-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 19524825
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114915102
2-(3,5-dimethylpyrazol-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927996
N-(4-amino-2-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43376162
N-(5-bromo-2-methylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43806572
4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476887
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 19525733) is N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is PEMSPUXSEWWZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N4O3/c1-7-3-8(2)18(17-7)6-12(20)16-13-10(14)4-9(19(21)22)5-11(13)15/h3-5H,6H2,1-2H3,(H,16,20).
What are the key properties of N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 432.07 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 19525733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).