4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide

C21H21BrN4O2 — CID 55787983

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-4-19(27)23-16-7-9-17(10-8-16)24-21(28)15-5-11-18(12-6-15)26-14(3)20(22)13(2)25-26/h5-12H,4H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyXEAVQKBENQJVFX-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.85
Rot. Bonds5

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide (PubChem CID 55787983) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
PubChem CID55787983
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-4-19(27)23-16-7-9-17(10-8-16)24-21(28)15-5-11-18(12-6-15)26-14(3)20(22)13(2)25-26/h5-12H,4H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyXEAVQKBENQJVFX-UHFFFAOYSA-N
XLogP4.85
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamido-3-chlorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 46408440
N-(5-acetamido-2-fluorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 55608701
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
CID 35281038
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55606385
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 56558959
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,4-dimethoxyphenyl)benzamide
CID 55604797
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 7358190
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea
CID 35281169
3-bromo-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 35760792
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-2-pyridinyl)benzamide
CID 51130450
methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56543320

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide (CID 55787983) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide is CCC(=O)Nc1ccc(NC(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)cc1.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide?
The InChIKey is XEAVQKBENQJVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-4-19(27)23-16-7-9-17(10-8-16)24-21(28)15-5-11-18(12-6-15)26-14(3)20(22)13(2)25-26/h5-12H,4H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide has a molecular weight of 441.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide is sourced from PubChem (CID 55787983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).