2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide

C24H28ClN3O4S — CID 159013486

IUPAC2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
SMILESC=S(C)(=O)NC(=O)C(C)(C)OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C24H28ClN3O4S/c1-24(2,23(29)27-33(4,5)30)32-16-19-14-22(17-10-8-11-20(13-17)31-3)28(26-19)15-18-9-6-7-12-21(18)25/h6-14H,4,15-16H2,1-3,5H3,(H,27,29,30)
InChIKeyRYRWVHCDXWRTFZ-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.93
Rot. Bonds9

About 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide

2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide (PubChem CID 159013486) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
PubChem CID159013486
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
SMILESC=S(C)(=O)NC(=O)C(C)(C)OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C24H28ClN3O4S/c1-24(2,23(29)27-33(4,5)30)32-16-19-14-22(17-10-8-11-20(13-17)31-3)28(26-19)15-18-9-6-7-12-21(18)25/h6-14H,4,15-16H2,1-3,5H3,(H,27,29,30)
InChIKeyRYRWVHCDXWRTFZ-UHFFFAOYSA-N
XLogP3.93
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
CID 134587099
(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
CID 134587020
[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
CID 134587065
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136746
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 155476152
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-(3,5-dimethoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[5-(3-cyclopropyloxyphenyl)-1-[[2-(dimethylamino)phenyl]methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138553075
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 161179325
2-[[5-(3,5-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587150
3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 161014450

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide (CID 159013486) is 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide is C=S(C)(=O)NC(=O)C(C)(C)OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide?
The InChIKey is RYRWVHCDXWRTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-24(2,23(29)27-33(4,5)30)32-16-19-14-22(17-10-8-11-20(13-17)31-3)28(26-19)15-18-9-6-7-12-21(18)25/h6-14H,4,15-16H2,1-3,5H3,(H,27,29,30).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide?
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide has a molecular weight of 490.03 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide is sourced from PubChem (CID 159013486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).