3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide

C16H16BrN5O3 — CID 19564529

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1Br
InChIInChI=1S/C16H16BrN5O3/c1-9(8-21-11(3)15(17)10(2)20-21)16(23)19-14-5-4-13(22(24)25)6-12(14)7-18/h4-6,9H,8H2,1-3H3,(H,19,23)
InChIKeyOTDKFJWWOKUPGK-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.32
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide (PubChem CID 19564529) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
PubChem CID19564529
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1Br
InChIInChI=1S/C16H16BrN5O3/c1-9(8-21-11(3)15(17)10(2)20-21)16(23)19-14-5-4-13(22(24)25)6-12(14)7-18/h4-6,9H,8H2,1-3H3,(H,19,23)
InChIKeyOTDKFJWWOKUPGK-UHFFFAOYSA-N
XLogP3.32
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.32
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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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
CID 19568568
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 4867259
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methylphenyl)-2-methylpropanamide
CID 19564210
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865310
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)-2-methylpropanamide
CID 19584563

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide (CID 19564529) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide?
The InChIKey is OTDKFJWWOKUPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c1-9(8-21-11(3)15(17)10(2)20-21)16(23)19-14-5-4-13(22(24)25)6-12(14)7-18/h4-6,9H,8H2,1-3H3,(H,19,23).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide has a molecular weight of 406.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide is sourced from PubChem (CID 19564529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).