3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide

C24H27Cl2N3O3S — CID 57398549

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl2N3O3S/c1-2-3-7-14-33(31,32)28-24(30)13-12-21-16-23(18-8-5-4-6-9-18)27-29(21)17-19-10-11-20(25)15-22(19)26/h4-6,8-11,15-16H,2-3,7,12-14,17H2,1H3,(H,28,30)
InChIKeyIPYAJJNEUSJMKM-UHFFFAOYSA-N
MW508.47 g/mol
LogP5.47
Rot. Bonds11

About 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide

3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide (PubChem CID 57398549) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide
PubChem CID57398549
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl2N3O3S/c1-2-3-7-14-33(31,32)28-24(30)13-12-21-16-23(18-8-5-4-6-9-18)27-29(21)17-19-10-11-20(25)15-22(19)26/h4-6,8-11,15-16H,2-3,7,12-14,17H2,1H3,(H,28,30)
InChIKeyIPYAJJNEUSJMKM-UHFFFAOYSA-N
XLogP5.47
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide (CID 57398549) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
The InChIKey is IPYAJJNEUSJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-2-3-7-14-33(31,32)28-24(30)13-12-21-16-23(18-8-5-4-6-9-18)27-29(21)17-19-10-11-20(25)15-22(19)26/h4-6,8-11,15-16H,2-3,7,12-14,17H2,1H3,(H,28,30).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide has a molecular weight of 508.47 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 57398549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).