3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide

C17H21BrN4O2S — CID 86883901

IUPAC3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
SMILESCC(C)n1cc(NC(=O)CCSCC(=O)Nc2ccc(Br)cc2)cn1
InChIInChI=1S/C17H21BrN4O2S/c1-12(2)22-10-15(9-19-22)21-16(23)7-8-25-11-17(24)20-14-5-3-13(18)4-6-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyXSAJNTWDEPMHBN-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.93
Rot. Bonds8

About 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide

3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide (PubChem CID 86883901) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
PubChem CID86883901
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
SMILESCC(C)n1cc(NC(=O)CCSCC(=O)Nc2ccc(Br)cc2)cn1
InChIInChI=1S/C17H21BrN4O2S/c1-12(2)22-10-15(9-19-22)21-16(23)7-8-25-11-17(24)20-14-5-3-13(18)4-6-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyXSAJNTWDEPMHBN-UHFFFAOYSA-N
XLogP3.93
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-N-(1-propan-2-ylpyrazol-4-yl)butanamide
CID 79192619
4-oxo-4-[(1-propan-2-ylpyrazol-4-yl)amino]butanoic acid
CID 62904061
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
3-amino-N-(1-propan-2-ylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 62903579
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
2-anilino-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 55132216
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
2-piperidin-3-yl-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 62902855
2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
CID 102420404
5-amino-N-(4-bromophenyl)hexanamide
CID 82848125

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide?
The IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide (CID 86883901) is 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide is CC(C)n1cc(NC(=O)CCSCC(=O)Nc2ccc(Br)cc2)cn1.
What is the InChIKey of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide?
The InChIKey is XSAJNTWDEPMHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-12(2)22-10-15(9-19-22)21-16(23)7-8-25-11-17(24)20-14-5-3-13(18)4-6-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide?
3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide has a molecular weight of 425.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide is sourced from PubChem (CID 86883901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).