3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide

C19H19BrN4O3S — CID 164621238

IUPAC3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(N)cc1
InChIInChI=1S/C19H19BrN4O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11,21H2,1H3,(H,23,25)
InChIKeyDHHSHCGEIKGFPL-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.89
Rot. Bonds6

About 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide

3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide (PubChem CID 164621238) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
PubChem CID164621238
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(N)cc1
InChIInChI=1S/C19H19BrN4O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11,21H2,1H3,(H,23,25)
InChIKeyDHHSHCGEIKGFPL-UHFFFAOYSA-N
XLogP2.89
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide (CID 164621238) is 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(N)cc1.
What is the InChIKey of 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The InChIKey is DHHSHCGEIKGFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11,21H2,1H3,(H,23,25).
What are the key properties of 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide has a molecular weight of 463.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenyl)-1-(4-bromophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 164621238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).