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

C18H21Cl2N3O3 — CID 39459885

IUPACmethyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H21Cl2N3O3/c1-10-13(9-16(24)21-18(3,4)17(25)26-5)11(2)23(22-10)12-6-7-14(19)15(20)8-12/h6-8H,9H2,1-5H3,(H,21,24)
InChIKeyPTDHNTRGFRWKTF-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.41
Rot. Bonds5

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

methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate (PubChem CID 39459885) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
PubChem CID39459885
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H21Cl2N3O3/c1-10-13(9-16(24)21-18(3,4)17(25)26-5)11(2)23(22-10)12-6-7-14(19)15(20)8-12/h6-8H,9H2,1-5H3,(H,21,24)
InChIKeyPTDHNTRGFRWKTF-UHFFFAOYSA-N
XLogP3.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
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-methoxyethyl)acetamide
CID 39033208
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
CID 75396405
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 38977433
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 38954829
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 39040922
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide
CID 56559323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate (CID 39459885) is methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate?
The InChIKey is PTDHNTRGFRWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-10-13(9-16(24)21-18(3,4)17(25)26-5)11(2)23(22-10)12-6-7-14(19)15(20)8-12/h6-8H,9H2,1-5H3,(H,21,24).
What are the key properties of methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate?
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate has a molecular weight of 398.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 39459885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).