2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C22H24ClN3O3S — CID 24574607

IUPAC2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCCCOc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24ClN3O3S/c1-16-21(22(28)26(25(16)2)18-7-4-3-5-8-18)24-20(27)15-30-14-6-13-29-19-11-9-17(23)10-12-19/h3-5,7-12H,6,13-15H2,1-2H3,(H,24,27)
InChIKeyWUYYMXZRIYUAHF-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.28
Rot. Bonds9

About 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 24574607) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID24574607
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCCCOc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24ClN3O3S/c1-16-21(22(28)26(25(16)2)18-7-4-3-5-8-18)24-20(27)15-30-14-6-13-29-19-11-9-17(23)10-12-19/h3-5,7-12H,6,13-15H2,1-2H3,(H,24,27)
InChIKeyWUYYMXZRIYUAHF-UHFFFAOYSA-N
XLogP4.28
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 8701720
2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574661
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4786683
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 24574595
2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 53285340
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 38957471
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 24574607) is 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSCCCOc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is WUYYMXZRIYUAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-16-21(22(28)26(25(16)2)18-7-4-3-5-8-18)24-20(27)15-30-14-6-13-29-19-11-9-17(23)10-12-19/h3-5,7-12H,6,13-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 445.97 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 24574607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).