2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide

C20H22Cl2N4O3 — CID 56559323

IUPAC2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCCN1C(=O)CCC1=O
InChIInChI=1S/C20H22Cl2N4O3/c1-12-15(13(2)26(24-12)14-4-5-16(21)17(22)10-14)11-18(27)23-8-3-9-25-19(28)6-7-20(25)29/h4-5,10H,3,6-9,11H2,1-2H3,(H,23,27)
InChIKeyAFVNEXCNGIOGRG-UHFFFAOYSA-N
MW437.33 g/mol
LogP2.99
Rot. Bonds7

About 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 56559323) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide
PubChem CID56559323
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC Name2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCCN1C(=O)CCC1=O
InChIInChI=1S/C20H22Cl2N4O3/c1-12-15(13(2)26(24-12)14-4-5-16(21)17(22)10-14)11-18(27)23-8-3-9-25-19(28)6-7-20(25)29/h4-5,10H,3,6-9,11H2,1-2H3,(H,23,27)
InChIKeyAFVNEXCNGIOGRG-UHFFFAOYSA-N
XLogP2.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 55793924
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 39040922
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 55792337
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
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
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
CID 39459885
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide (CID 56559323) is 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide is Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCCN1C(=O)CCC1=O.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is AFVNEXCNGIOGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3/c1-12-15(13(2)26(24-12)14-4-5-16(21)17(22)10-14)11-18(27)23-8-3-9-25-19(28)6-7-20(25)29/h4-5,10H,3,6-9,11H2,1-2H3,(H,23,27).
What are the key properties of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide?
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 437.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 56559323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).