2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide

C21H21ClFN3O2 — CID 55760355

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O2/c1-14-20(15(2)26(25-14)18-7-3-16(22)4-8-18)13-21(27)24-11-12-28-19-9-5-17(23)6-10-19/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeyFAPXXXSOKZJERW-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.02
Rot. Bonds7

About 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide (PubChem CID 55760355) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
PubChem CID55760355
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O2/c1-14-20(15(2)26(25-14)18-7-3-16(22)4-8-18)13-21(27)24-11-12-28-19-9-5-17(23)6-10-19/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeyFAPXXXSOKZJERW-UHFFFAOYSA-N
XLogP4.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
N-[2-(4-chlorophenoxy)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39627748
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-quinolin-8-yloxypropyl)acetamide
CID 56585733
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119241593
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 55736862
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55756579

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide (CID 55760355) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
The InChIKey is FAPXXXSOKZJERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-14-20(15(2)26(25-14)18-7-3-16(22)4-8-18)13-21(27)24-11-12-28-19-9-5-17(23)6-10-19/h3-10H,11-13H2,1-2H3,(H,24,27).
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide has a molecular weight of 401.87 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide is sourced from PubChem (CID 55760355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).