4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide

C21H21Cl2N3O3 — CID 2257918

IUPAC4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21Cl2N3O3/c1-14-20(21(28)26(25(14)2)16-7-4-3-5-8-16)24-19(27)9-6-12-29-18-11-10-15(22)13-17(18)23/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,24,27)
InChIKeyURMTUELYSJHQMR-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.59
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide

4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (PubChem CID 2257918) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
PubChem CID2257918
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21Cl2N3O3/c1-14-20(21(28)26(25(14)2)16-7-4-3-5-8-16)24-19(27)9-6-12-29-18-11-10-15(22)13-17(18)23/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,24,27)
InChIKeyURMTUELYSJHQMR-UHFFFAOYSA-N
XLogP4.59
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 8701720
7-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptanamide;hydrochloride
CID 119669086
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574607
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-formylphenoxy)acetamide
CID 7763073
(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1291904
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 100644721
2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1105001

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (CID 2257918) is 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is Cc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The InChIKey is URMTUELYSJHQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-14-20(21(28)26(25(14)2)16-7-4-3-5-8-16)24-19(27)9-6-12-29-18-11-10-15(22)13-17(18)23/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,24,27).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide has a molecular weight of 434.32 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is sourced from PubChem (CID 2257918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).