2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide

C21H21BrN4O4 — CID 19533416

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)n3cc(Br)c(C)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21BrN4O4/c1-12-5-13(2)7-18(6-12)30-19-9-16(8-17(10-19)26(28)29)23-21(27)15(4)25-11-20(22)14(3)24-25/h5-11,15H,1-4H3,(H,23,27)
InChIKeyQYOUWUFOFWWUMD-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.47
Rot. Bonds6

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19533416) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
PubChem CID19533416
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)n3cc(Br)c(C)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21BrN4O4/c1-12-5-13(2)7-18(6-12)30-19-9-16(8-17(10-19)26(28)29)23-21(27)15(4)25-11-20(22)14(3)24-25/h5-11,15H,1-4H3,(H,23,27)
InChIKeyQYOUWUFOFWWUMD-UHFFFAOYSA-N
XLogP5.47
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.47
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

1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19536976
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570413
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528284
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 998366
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide (CID 19533416) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide is Cc1cc(C)cc(Oc2cc(NC(=O)C(C)n3cc(Br)c(C)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
The InChIKey is QYOUWUFOFWWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-12-5-13(2)7-18(6-12)30-19-9-16(8-17(10-19)26(28)29)23-21(27)15(4)25-11-20(22)14(3)24-25/h5-11,15H,1-4H3,(H,23,27).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 473.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19533416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).