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

C19H25Cl2N3O4S — CID 57396784

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2N3O4S/c1-4-9-29(26,27)23-18(25)8-7-16-11-19(28-13(2)3)22-24(16)12-14-5-6-15(20)10-17(14)21/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,23,25)
InChIKeyWLIUJNUKZIEWRX-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.81
Rot. Bonds10

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

3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide (PubChem CID 57396784) has the molecular formula C19H25Cl2N3O4S and a molecular weight of 462.40 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide
PubChem CID57396784
Molecular FormulaC19H25Cl2N3O4S
Molecular Weight462.40 g/mol
Exact Mass461.09
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2N3O4S/c1-4-9-29(26,27)23-18(25)8-7-16-11-19(28-13(2)3)22-24(16)12-14-5-6-15(20)10-17(14)21/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,23,25)
InChIKeyWLIUJNUKZIEWRX-UHFFFAOYSA-N
XLogP3.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 16036134
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)acrylamide
CID 56949692
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 56949693
3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)propanamide
CID 57391546
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393295
N-(cyclohexylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57393296
3-[1-(2,4-dichlorobenzyl)-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393297
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanoic acid
CID 57395027
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(phenylsulfonyl)propanamide
CID 57395028
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(hexylsulfonyl)propanamide
CID 57396779
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
CID 57396780
N-(benzylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57396781

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide (CID 57396784) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide is CCCS(=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-propylsulfonylpropanamide?
The InChIKey is WLIUJNUKZIEWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O4S/c1-4-9-29(26,27)23-18(25)8-7-16-11-19(28-13(2)3)22-24(16)12-14-5-6-15(20)10-17(14)21/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,23,25).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide?
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-propylsulfonylpropanamide has a molecular weight of 462.40 g/mol, XLogP of 3.81, 10 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-propylsulfonylpropanamide is sourced from PubChem (CID 57396784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).