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

C21H29Cl2N3O4S — CID 57393295

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H29Cl2N3O4S/c1-4-5-6-11-31(28,29)25-20(27)10-9-18-13-21(30-15(2)3)24-26(18)14-16-7-8-17(22)12-19(16)23/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3,(H,25,27)
InChIKeyBIXHRPZRUUZWDP-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.59
Rot. Bonds12

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

3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide (PubChem CID 57393295) has the molecular formula C21H29Cl2N3O4S and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide
PubChem CID57393295
Molecular FormulaC21H29Cl2N3O4S
Molecular Weight490.45 g/mol
Exact Mass489.13
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H29Cl2N3O4S/c1-4-5-6-11-31(28,29)25-20(27)10-9-18-13-21(30-15(2)3)24-26(18)14-16-7-8-17(22)12-19(16)23/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3,(H,25,27)
InChIKeyBIXHRPZRUUZWDP-UHFFFAOYSA-N
XLogP4.59
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.59
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-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide (CID 57393295) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
The InChIKey is BIXHRPZRUUZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O4S/c1-4-5-6-11-31(28,29)25-20(27)10-9-18-13-21(30-15(2)3)24-26(18)14-16-7-8-17(22)12-19(16)23/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3,(H,25,27).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide?
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide has a molecular weight of 490.45 g/mol, XLogP of 4.59, 12 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-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 57393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).