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

C23H25Cl2N3O4S — CID 57396781

IUPACN-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
SMILESCC(C)Oc1cc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H25Cl2N3O4S/c1-16(2)32-23-13-20(28(26-23)14-18-8-9-19(24)12-21(18)25)10-11-22(29)27-33(30,31)15-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,27,29)
InChIKeyYRZRNPDWVWNCIN-UHFFFAOYSA-N
MW510.44 g/mol
LogP4.60
Rot. Bonds10

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

N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide (PubChem CID 57396781) has the molecular formula C23H25Cl2N3O4S and a molecular weight of 510.44 g/mol. Its IUPAC name is N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
PubChem CID57396781
Molecular FormulaC23H25Cl2N3O4S
Molecular Weight510.44 g/mol
Exact Mass509.09
IUPAC NameN-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
SMILESCC(C)Oc1cc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H25Cl2N3O4S/c1-16(2)32-23-13-20(28(26-23)14-18-8-9-19(24)12-21(18)25)10-11-22(29)27-33(30,31)15-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,27,29)
InChIKeyYRZRNPDWVWNCIN-UHFFFAOYSA-N
XLogP4.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.60
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
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(propylsulfonyl)propanamide
CID 57396784

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The IUPAC name of N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide (CID 57396781) is N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide.
What is the SMILES notation for N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The canonical SMILES for N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide is CC(C)Oc1cc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The InChIKey is YRZRNPDWVWNCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4S/c1-16(2)32-23-13-20(28(26-23)14-18-8-9-19(24)12-21(18)25)10-11-22(29)27-33(30,31)15-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,27,29).
What are the key properties of N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide has a molecular weight of 510.44 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide is sourced from PubChem (CID 57396781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).