methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate

C17H19Cl2N3O4 — CID 75396405

IUPACmethyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C17H19Cl2N3O4/c1-9-12(7-16(24)20-8-15(23)17(25)26-3)10(2)22(21-9)11-4-5-13(18)14(19)6-11/h4-6,15,23H,7-8H2,1-3H3,(H,20,24)
InChIKeyFVYNPHXLQCMYCK-UHFFFAOYSA-N
MW400.26 g/mol
LogP1.99
Rot. Bonds6

About methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate

methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate (PubChem CID 75396405) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
PubChem CID75396405
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Namemethyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C17H19Cl2N3O4/c1-9-12(7-16(24)20-8-15(23)17(25)26-3)10(2)22(21-9)11-4-5-13(18)14(19)6-11/h4-6,15,23H,7-8H2,1-3H3,(H,20,24)
InChIKeyFVYNPHXLQCMYCK-UHFFFAOYSA-N
XLogP1.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
CID 39459885
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 39040922
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 38977433
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide
CID 56559323
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39277335
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate (CID 75396405) is methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate?
The InChIKey is FVYNPHXLQCMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-9-12(7-16(24)20-8-15(23)17(25)26-3)10(2)22(21-9)11-4-5-13(18)14(19)6-11/h4-6,15,23H,7-8H2,1-3H3,(H,20,24).
What are the key properties of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate?
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate has a molecular weight of 400.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 75396405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).