(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

C21H27Cl2N3O4 — CID 68713216

IUPAC(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
SMILESC=Cc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)NCC(C)(C)CO)c(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N3O4/c1-7-14-12(2)25-26(6)20(14)30-18-9-17(15(22)8-16(18)23)29-13(3)19(28)24-10-21(4,5)11-27/h7-9,13,27H,1,10-11H2,2-6H3,(H,24,28)/t13-/m0/s1
InChIKeyHQVAEXSWQWARPK-ZDUSSCGKSA-N
MW456.37 g/mol
LogP4.37
Rot. Bonds9

About (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide (PubChem CID 68713216) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
PubChem CID68713216
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Name(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
SMILESC=Cc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)NCC(C)(C)CO)c(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N3O4/c1-7-14-12(2)25-26(6)20(14)30-18-9-17(15(22)8-16(18)23)29-13(3)19(28)24-10-21(4,5)11-27/h7-9,13,27H,1,10-11H2,2-6H3,(H,24,28)/t13-/m0/s1
InChIKeyHQVAEXSWQWARPK-ZDUSSCGKSA-N
XLogP4.37
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
(2S)-2-[2,4-dichloro-5-[4-ethenyl-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68710540
(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545001
methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 173103794
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 91505394
methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638269
(2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
The IUPAC name of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide (CID 68713216) is (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide is C=Cc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)NCC(C)(C)CO)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
The InChIKey is HQVAEXSWQWARPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-7-14-12(2)25-26(6)20(14)30-18-9-17(15(22)8-16(18)23)29-13(3)19(28)24-10-21(4,5)11-27/h7-9,13,27H,1,10-11H2,2-6H3,(H,24,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide has a molecular weight of 456.37 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide is sourced from PubChem (CID 68713216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).