[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate

C19H23Cl2N3O4 — CID 42981657

IUPAC[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCC(OC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C19H23Cl2N3O4/c1-12(2)24-17(8-9-22-24)23-19(26)13(3)28-18(25)5-4-10-27-16-7-6-14(20)11-15(16)21/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyBTMGZBMCWMOVBF-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.50
Rot. Bonds9

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 42981657) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID42981657
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCC(OC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C19H23Cl2N3O4/c1-12(2)24-17(8-9-22-24)23-19(26)13(3)28-18(25)5-4-10-27-16-7-6-14(20)11-15(16)21/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyBTMGZBMCWMOVBF-UHFFFAOYSA-N
XLogP4.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862288
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862286
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8908561
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604097
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
CID 8708029
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598584
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 29433528
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274437
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527055
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867871

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate (CID 42981657) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate is CC(OC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is BTMGZBMCWMOVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-12(2)24-17(8-9-22-24)23-19(26)13(3)28-18(25)5-4-10-27-16-7-6-14(20)11-15(16)21/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,26).
What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate?
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 428.32 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 42981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).