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

C25H29Cl2N3O4S — CID 57398546

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2N3O4S/c1-2-3-7-14-35(32,33)29-24(31)13-12-22-16-25(34-18-19-8-5-4-6-9-19)28-30(22)17-20-10-11-21(26)15-23(20)27/h4-6,8-11,15-16H,2-3,7,12-14,17-18H2,1H3,(H,29,31)
InChIKeySLOMYYDFGVUMBJ-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.39
Rot. Bonds13

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

3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide (PubChem CID 57398546) has the molecular formula C25H29Cl2N3O4S and a molecular weight of 538.50 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide
PubChem CID57398546
Molecular FormulaC25H29Cl2N3O4S
Molecular Weight538.50 g/mol
Exact Mass537.13
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2N3O4S/c1-2-3-7-14-35(32,33)29-24(31)13-12-22-16-25(34-18-19-8-5-4-6-9-19)28-30(22)17-20-10-11-21(26)15-23(20)27/h4-6,8-11,15-16H,2-3,7,12-14,17-18H2,1H3,(H,29,31)
InChIKeySLOMYYDFGVUMBJ-UHFFFAOYSA-N
XLogP5.39
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide (CID 57398546) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
The InChIKey is SLOMYYDFGVUMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4S/c1-2-3-7-14-35(32,33)29-24(31)13-12-22-16-25(34-18-19-8-5-4-6-9-19)28-30(22)17-20-10-11-21(26)15-23(20)27/h4-6,8-11,15-16H,2-3,7,12-14,17-18H2,1H3,(H,29,31).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide has a molecular weight of 538.50 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrazol-5-yl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 57398546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).